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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 19:58:02 UTC

Update Date

2022-03-07 02:54:19 UTC

HMDB ID

HMDB0035028

Secondary Accession Numbers

HMDB35028

Metabolite Identification

Common Name

(x)-2-Heptanol glucoside

Description

(x)-2-Heptanol 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 (x)-2-Heptanol glucoside.

Structure

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

HMDB0035028
     RDKit          3D
(x)-2-Heptanol glucoside
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.5337    1.0031   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -0.2632   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -0.0462   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.6880    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.9039    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.3741    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2455    2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -0.0486    1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.4588    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6849   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.4453   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    1.5601   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    2.7779   -1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.8475   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.7518   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -1.1036    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.0207    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.3787    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.1005    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    0.9743   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.9094   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    1.1062   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.8271   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -0.9223   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.0337   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.5259   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.2342    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.7061    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.4128    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    1.5917    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.8783    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.7801    3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.4264    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -2.2399    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.9486   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    0.3759   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.7052   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    1.3470   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    3.5296   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -1.6869   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -1.4830   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -2.0176    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.0168    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -2.4433    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.1722    2.4684 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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 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
M  END


  Mrv0541 05061308122D          

 19 19  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
    4.2868    5.7750    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
    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  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  8  2  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  9  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  7  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  8  1  0  0  0  0
 18 13  1  0  0  0  0
 19  9  1  0  0  0  0
 19 13  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0035028

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3

> <INCHI_KEY>
NZLSMMMVSHTELV-UHFFFAOYSA-N

> <FORMULA>
C13H26O6

> <MOLECULAR_WEIGHT>
278.3419

> <EXACT_MASS>
278.172938564

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
30.434073169058

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
0.3401986550000001

> <ALOGPS_LOGS>
-0.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200101152348306

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21058993791913

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835402761526

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
68.16900000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.78e+01 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0035028
     RDKit          3D
(x)-2-Heptanol glucoside
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.5337    1.0031   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -0.2632   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -0.0462   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.6880    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.9039    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.3741    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2455    2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -0.0486    1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.4588    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6849   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.4453   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    1.5601   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    2.7779   -1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.8475   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.7518   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -1.1036    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.0207    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.3787    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.1005    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    0.9743   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.9094   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    1.1062   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.8271   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -0.9223   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.0337   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.5259   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.2342    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.7061    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.4128    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    1.5917    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.8783    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.7801    3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.4264    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -2.2399    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.9486   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    0.3759   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.7052   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    1.3470   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    3.5296   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -1.6869   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -1.4830   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -2.0176    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.0168    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -2.4433    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.1722    2.4684 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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 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
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       8.002  10.780   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       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.668   8.470   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.671   8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002   9.240   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337   9.240   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      10.669   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      16.004   9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      14.671  11.550   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      12.003  13.090   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       9.336  11.550   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    8                                                            
CONECT    3    1    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    8                                                       
CONECT    7    9   14                                                       
CONECT    8    2    6   18                                                  
CONECT    9    7   10   19                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13   17                                                  
CONECT   13   12   18   19                                                  
CONECT   14    7                                                            
CONECT   15   10                                                            
CONECT   16   11                                                            
CONECT   17   12                                                            
CONECT   18    8   13                                                       
CONECT   19    9   13                                                       
MASTER        0    0    0    0    0    0    0    0   19    0   38    0
END

COMPND    HMDB0035028
HETATM    1  C1  UNL     1       5.534   1.003  -1.259  1.00  0.00           C  
HETATM    2  C2  UNL     1       4.741  -0.263  -1.126  1.00  0.00           C  
HETATM    3  C3  UNL     1       3.307  -0.046  -0.781  1.00  0.00           C  
HETATM    4  C4  UNL     1       3.143   0.688   0.550  1.00  0.00           C  
HETATM    5  C5  UNL     1       1.707   0.904   0.893  1.00  0.00           C  
HETATM    6  C6  UNL     1       0.919  -0.374   1.024  1.00  0.00           C  
HETATM    7  C7  UNL     1       1.487  -1.245   2.098  1.00  0.00           C  
HETATM    8  O1  UNL     1      -0.399  -0.049   1.338  1.00  0.00           O  
HETATM    9  C8  UNL     1      -1.280  -0.459   0.319  1.00  0.00           C  
HETATM   10  O2  UNL     1      -1.871   0.685  -0.196  1.00  0.00           O  
HETATM   11  C9  UNL     1      -2.667   0.445  -1.288  1.00  0.00           C  
HETATM   12  C10 UNL     1      -3.675   1.560  -1.520  1.00  0.00           C  
HETATM   13  O3  UNL     1      -3.038   2.778  -1.735  1.00  0.00           O  
HETATM   14  C11 UNL     1      -3.440  -0.847  -1.180  1.00  0.00           C  
HETATM   15  O4  UNL     1      -4.681  -0.752  -1.812  1.00  0.00           O  
HETATM   16  C12 UNL     1      -3.691  -1.104   0.291  1.00  0.00           C  
HETATM   17  O5  UNL     1      -4.304  -0.021   0.919  1.00  0.00           O  
HETATM   18  C13 UNL     1      -2.324  -1.379   0.917  1.00  0.00           C  
HETATM   19  O6  UNL     1      -2.454  -1.100   2.275  1.00  0.00           O  
HETATM   20  H1  UNL     1       6.237   0.974  -2.121  1.00  0.00           H  
HETATM   21  H2  UNL     1       4.894   1.909  -1.312  1.00  0.00           H  
HETATM   22  H3  UNL     1       6.161   1.106  -0.348  1.00  0.00           H  
HETATM   23  H4  UNL     1       4.781  -0.827  -2.074  1.00  0.00           H  
HETATM   24  H5  UNL     1       5.177  -0.922  -0.326  1.00  0.00           H  
HETATM   25  H6  UNL     1       2.808  -1.034  -0.749  1.00  0.00           H  
HETATM   26  H7  UNL     1       2.808   0.526  -1.590  1.00  0.00           H  
HETATM   27  H8  UNL     1       3.750   0.234   1.339  1.00  0.00           H  
HETATM   28  H9  UNL     1       3.586   1.706   0.368  1.00  0.00           H  
HETATM   29  H10 UNL     1       1.673   1.413   1.879  1.00  0.00           H  
HETATM   30  H11 UNL     1       1.271   1.592   0.163  1.00  0.00           H  
HETATM   31  H12 UNL     1       0.908  -0.878   0.034  1.00  0.00           H  
HETATM   32  H13 UNL     1       1.295  -0.780   3.073  1.00  0.00           H  
HETATM   33  H14 UNL     1       2.568  -1.426   1.899  1.00  0.00           H  
HETATM   34  H15 UNL     1       1.003  -2.240   2.093  1.00  0.00           H  
HETATM   35  H16 UNL     1      -0.718  -0.949  -0.502  1.00  0.00           H  
HETATM   36  H17 UNL     1      -2.076   0.376  -2.237  1.00  0.00           H  
HETATM   37  H18 UNL     1      -4.351   1.705  -0.654  1.00  0.00           H  
HETATM   38  H19 UNL     1      -4.320   1.347  -2.395  1.00  0.00           H  
HETATM   39  H20 UNL     1      -3.638   3.530  -1.538  1.00  0.00           H  
HETATM   40  H21 UNL     1      -2.843  -1.687  -1.567  1.00  0.00           H  
HETATM   41  H22 UNL     1      -5.236  -1.483  -1.435  1.00  0.00           H  
HETATM   42  H23 UNL     1      -4.332  -2.018   0.337  1.00  0.00           H  
HETATM   43  H24 UNL     1      -4.127   0.017   1.874  1.00  0.00           H  
HETATM   44  H25 UNL     1      -2.107  -2.443   0.720  1.00  0.00           H  
HETATM   45  H26 UNL     1      -2.185  -0.172   2.468  1.00  0.00           H  
CONECT    1    2   20   21   22
CONECT    2    3   23   24
CONECT    3    4   25   26
CONECT    4    5   27   28
CONECT    5    6   29   30
CONECT    6    7    8   31
CONECT    7   32   33   34
CONECT    8    9
CONECT    9   10   18   35
CONECT   10   11
CONECT   11   12   14   36
CONECT   12   13   37   38
CONECT   13   39
CONECT   14   15   16   40
CONECT   15   41
CONECT   16   17   18   42
CONECT   17   43
CONECT   18   19   44
CONECT   19   45
END

HMDB0035028
     RDKit          3D
(x)-2-Heptanol glucoside
 45 45  0  0  0  0  0  0  0  0999 V2000
    5.5337    1.0031   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7406   -0.2632   -1.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3066   -0.0462   -0.7806 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1431    0.6880    0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072    0.9039    0.8934 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9194   -0.3741    1.0243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4866   -1.2455    2.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3988   -0.0486    1.3385 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2798   -0.4588    0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8711    0.6849   -0.1955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6668    0.4453   -1.2882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6750    1.5601   -1.5196 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    2.7779   -1.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4396   -0.8475   -1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6808   -0.7518   -1.8119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6906   -1.1036    0.2908 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3044   -0.0207    0.9194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3237   -1.3787    0.9169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4540   -1.1005    2.2749 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2375    0.9743   -2.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8937    1.9094   -1.3119 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1608    1.1062   -0.3482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812   -0.8271   -2.0743 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1770   -0.9223   -0.3264 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -1.0337   -0.7491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8077    0.5259   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7501    0.2342    1.3394 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5862    1.7061    0.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6727    1.4128    1.8786 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2708    1.5917    0.1626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085   -0.8783    0.0342 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2953   -0.7801    3.0728 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5680   -1.4264    1.8988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0029   -2.2399    2.0928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7183   -0.9486   -0.5024 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0764    0.3759   -2.2367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3514    1.7052   -0.6543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3199    1.3470   -2.3952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6382    3.5296   -1.5385 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8430   -1.6869   -1.5668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2362   -1.4830   -1.4348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3324   -2.0176    0.3373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1275    0.0168    1.8737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1066   -2.4433    0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1852   -0.1722    2.4684 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
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18  9  1  0
  1 20  1  0
  1 21  1  0
  1 22  1  0
  2 23  1  0
  2 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  6 31  1  0
  7 32  1  0
  7 33  1  0
  7 34  1  0
  9 35  1  0
 11 36  1  0
 12 37  1  0
 12 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
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₃H₂₆O₆

Average Molecular Weight

278.3419

Monoisotopic Molecular Weight

278.172938564

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C13H26O6/c1-3-4-5-6-8(2)18-13-12(17)11(16)10(15)9(7-14)19-13/h8-17H,3-7H2,1-2H3

InChI Key

NZLSMMMVSHTELV-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: HMDB0035028)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0035028)

Source

Endogenous

Endogenous (HMDB: HMDB0035028)

Plant

Plant (HMDB: HMDB0035028)

Animal

Animal (HMDB: HMDB0035028)

Exogenous

Food

Food (HMDB: HMDB0035028)

Herb and spice

Herbs and Spices (FooDB: FOOD00866)

Exogenous (HMDB: HMDB0035028)

Process

Naturally occurring process

Biological process

Chemical reaction

Lipid Peroxidation (HMDB: HMDB0035028)

Biochemical pathway

Metabolic pathway

Fatty Acid Metabolism (HMDB: HMDB0035028)

Lipid metabolism pathway (HMDB: HMDB0035028)

Cellular process

Cell signaling (HMDB: HMDB0035028)

Biochemical process

Lipid transport (HMDB: HMDB0035028)

Role

Biological role

Energy source (HMDB: HMDB0035028)

Industrial application

Manufacturing industry

Material processing agent

Fluid processing agent

Surfactant

Surfactant (HMDB: HMDB0035028)

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	37.8 g/L	ALOGPS
logP	0.58	ALOGPS
logP	0.34	ChemAxon
logS	-0.87	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	7	ChemAxon
Refractivity	68.17 m³·mol⁻¹	ChemAxon
Polarizability	30.43 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]+	167.691	31661259
DarkChem	[M-H]-	164.887	31661259
DeepCCS	[M+H]+	173.138	30932474
DeepCCS	[M-H]-	170.588	30932474
DeepCCS	[M-2H]-	204.691	30932474
DeepCCS	[M+Na]+	180.981	30932474
AllCCS	[M+H]+	169.9	32859911
AllCCS	[M+H-H2O]+	166.7	32859911
AllCCS	[M+NH4]+	172.9	32859911
AllCCS	[M+Na]+	173.7	32859911
AllCCS	[M-H]-	168.6	32859911
AllCCS	[M+Na-2H]-	169.1	32859911
AllCCS	[M+HCOO]-	169.7	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.	2.93 minutes	32390414
Predicted by Siyang on May 30, 2022	10.8155 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.37 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	66.3 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1849.3 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	202.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	114.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	164.9 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	107.9 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	389.2 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	433.0 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	110.4 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	791.4 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	373.3 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	1240.9 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	254.4 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	286.5 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	316.7 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	159.6 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	33.3 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
(x)-2-Heptanol glucoside	CCCCCC(C)OC1OC(CO)C(O)C(O)C1O	3385.5	Standard polar	33892256
(x)-2-Heptanol glucoside	CCCCCC(C)OC1OC(CO)C(O)C(O)C1O	2191.9	Standard non polar	33892256
(x)-2-Heptanol glucoside	CCCCCC(C)OC1OC(CO)C(O)C(O)C1O	2115.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
(x)-2-Heptanol glucoside,1TMS,isomer #1	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O	2176.3	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TMS,isomer #2	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O	2146.4	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TMS,isomer #3	CCCCCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O	2130.9	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TMS,isomer #4	CCCCCC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C	2141.5	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TMS,isomer #1	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2161.3	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TMS,isomer #2	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O	2159.3	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TMS,isomer #3	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C	2158.1	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TMS,isomer #4	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2139.2	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TMS,isomer #5	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2153.3	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TMS,isomer #6	CCCCCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2138.3	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TMS,isomer #1	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2153.6	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TMS,isomer #2	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2152.2	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TMS,isomer #3	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2138.2	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TMS,isomer #4	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2135.8	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,4TMS,isomer #1	CCCCCC(C)OC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2157.8	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TBDMS,isomer #1	CCCCCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	2412.6	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TBDMS,isomer #2	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2383.4	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TBDMS,isomer #3	CCCCCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2369.2	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,1TBDMS,isomer #4	CCCCCC(C)OC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2390.4	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TBDMS,isomer #1	CCCCCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	2635.1	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TBDMS,isomer #2	CCCCCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	2610.5	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TBDMS,isomer #3	CCCCCC(C)OC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	2631.2	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TBDMS,isomer #4	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O	2608.0	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TBDMS,isomer #5	CCCCCC(C)OC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	2628.4	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,2TBDMS,isomer #6	CCCCCC(C)OC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	2621.0	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TBDMS,isomer #1	CCCCCC(C)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	2846.9	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TBDMS,isomer #2	CCCCCC(C)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	2862.4	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TBDMS,isomer #3	CCCCCC(C)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	2837.1	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,3TBDMS,isomer #4	CCCCCC(C)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	2840.1	Semi standard non polar	33892256
(x)-2-Heptanol glucoside,4TBDMS,isomer #1	CCCCCC(C)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	3060.0	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 - (x)-2-Heptanol glucoside GC-MS (Non-derivatized) - 70eV, Positive	splash10-03di-8690000000-bd1d00d05356428efdc7	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (x)-2-Heptanol glucoside GC-MS (4 TMS) - 70eV, Positive	splash10-0udi-5011790000-1d97a1bd53d5723ff98e	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - (x)-2-Heptanol 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 - (x)-2-Heptanol glucoside 10V, Positive-QTOF	splash10-02vj-6890000000-6d77d97e0c64e57a2462	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 20V, Positive-QTOF	splash10-00kb-9600000000-8ddd39eb990d2f625d84	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 40V, Positive-QTOF	splash10-0002-9200000000-d72d79b8abc0624b2e89	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 10V, Negative-QTOF	splash10-00or-4890000000-f9ca0ee8b7f63027cbb1	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 20V, Negative-QTOF	splash10-014i-3910000000-b0a2b1242bd801bdc2de	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 40V, Negative-QTOF	splash10-066s-9400000000-12d8650e4f2fe57c91cf	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 10V, Negative-QTOF	splash10-004i-0190000000-112f4e56c04ff035a00e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 20V, Negative-QTOF	splash10-004i-6690000000-1ab4773f46dea81e7d91	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 40V, Negative-QTOF	splash10-0a4i-9100000000-cf24d50d34ccbd756225	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 10V, Positive-QTOF	splash10-004i-5390000000-70487f48d12652d4bc90	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 20V, Positive-QTOF	splash10-054k-9830000000-9c3a4b43edf6a5260240	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - (x)-2-Heptanol glucoside 40V, Positive-QTOF	splash10-0a6u-9200000000-5c17ab5bc04d87ef8845	2021-09-25	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Cytoplasm
Extracellular
Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB013634

KNApSAcK ID

Not Available

Chemspider ID

11194046

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

14138808

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 (x)-2-Heptanol glucoside (HMDB0035028)

MOL for HMDB0035028 ((x)-2-Heptanol glucoside)

3D MOL for HMDB0035028 ((x)-2-Heptanol glucoside)

3D SDF for HMDB0035028 ((x)-2-Heptanol glucoside)

3D-SDF for HMDB0035028 ((x)-2-Heptanol glucoside)

PDB for HMDB0035028 ((x)-2-Heptanol glucoside)

3D PDB for HMDB0035028 ((x)-2-Heptanol glucoside)

SMILES for HMDB0035028 ((x)-2-Heptanol glucoside)

INCHI for HMDB0035028 ((x)-2-Heptanol glucoside)

Structure for HMDB0035028 ((x)-2-Heptanol glucoside)

3D Structure for HMDB0035028 ((x)-2-Heptanol glucoside)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra