Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2012-09-11 18:30:39 UTC

Update Date

2022-09-22 18:35:10 UTC

HMDB ID

HMDB0033750

Secondary Accession Numbers

HMDB33750

Metabolite Identification

Common Name

D-Glycero-D-galacto-heptitol

Description

D-Glycero-D-galacto-heptitol belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group. D-Glycero-D-galacto-heptitol has been detected, but not quantified in, several different foods, such as avocados (Persea americana), common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make D-glycero-D-galacto-heptitol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on D-Glycero-D-galacto-heptitol.

Structure

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

HMDB0033750
     RDKit          3D
D-Glycero-D-galacto-heptitol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8057    1.1982    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.0568    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.0135    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -1.2078    0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.0513   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -0.3074   -2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.0503   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3626   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -0.7280    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.8750    1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.6297    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.6448   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.8094    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    1.9996    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    0.5604    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    0.8391   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    2.0573   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.3082    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.7192    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.9477   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -1.1615   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.9905   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.9387   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -1.4732    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.0680    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.4308    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.1050   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.0236    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.7265    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.8671    0.0360 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END


  Mrv0541 05061307332D          

 14 13  0  0  0  0            999 V2000
   -1.6500   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6368   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.4289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3513   -1.0164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9224   -0.1914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -2.2539    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.1914    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  4  1  0  0  0  0
  7  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  4  1  0  0  0  0
 12  5  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0033750

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC(O)C(O)C(O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2

> <INCHI_KEY>
OXQKEKGBFMQTML-UHFFFAOYSA-N

> <FORMULA>
C7H16O7

> <MOLECULAR_WEIGHT>
212.1977

> <EXACT_MASS>
212.089602866

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
19.613484209403534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
heptane-1,2,3,4,5,6,7-heptol

> <ALOGPS_LOGP>
-2.71

> <JCHEM_LOGP>
-4.360353790666667

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.13402824100833

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.460608929313874

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974211733461736

> <JCHEM_POLAR_SURFACE_AREA>
141.61

> <JCHEM_REFRACTIVITY>
44.36609999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.89e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(+)-perseitol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0033750
     RDKit          3D
D-Glycero-D-galacto-heptitol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8057    1.1982    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.0568    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.0135    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -1.2078    0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.0513   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -0.3074   -2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.0503   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3626   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -0.7280    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.8750    1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.6297    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.6448   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.8094    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    1.9996    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    0.5604    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    0.8391   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    2.0573   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.3082    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.7192    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.9477   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -1.1615   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.9905   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.9387   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -1.4732    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.0680    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.4308    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.1050   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.0236    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.7265    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.8671    0.0360 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  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      -3.080  -2.667   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.922  -2.667   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746  -1.897   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.588  -1.897   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.413  -2.667   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.255  -2.667   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.921  -1.897   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.414  -1.897   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.256  -1.897   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.746  -0.357   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.588  -0.357   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -0.413  -4.207   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.255  -4.207   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       0.921  -0.357   0.000  0.00  0.00           O+0
CONECT    1    3    8                                                       
CONECT    2    4    9                                                       
CONECT    3    1    5   10                                                  
CONECT    4    2    6   11                                                  
CONECT    5    3    7   12                                                  
CONECT    6    4    7   13                                                  
CONECT    7    5    6   14                                                  
CONECT    8    1                                                            
CONECT    9    2                                                            
CONECT   10    3                                                            
CONECT   11    4                                                            
CONECT   12    5                                                            
CONECT   13    6                                                            
CONECT   14    7                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   26    0
END

COMPND    HMDB0033750
HETATM    1  O1  UNL     1      -3.806   1.198   1.114  1.00  0.00           O  
HETATM    2  C1  UNL     1      -2.932   1.057   0.039  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.888  -0.014   0.288  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.575  -1.208   0.488  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.979  -0.051  -0.894  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.735  -0.307  -2.031  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.131  -1.050  -0.803  1.00  0.00           C  
HETATM    8  O4  UNL     1      -0.325  -2.363  -0.725  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.140  -0.728   0.265  1.00  0.00           C  
HETATM   10  O5  UNL     1       0.661  -0.875   1.548  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.733   0.630   0.004  1.00  0.00           C  
HETATM   12  O6  UNL     1       2.176   0.645  -1.322  1.00  0.00           O  
HETATM   13  C7  UNL     1       2.989   0.809   0.861  1.00  0.00           C  
HETATM   14  O7  UNL     1       3.613   2.000   0.569  1.00  0.00           O  
HETATM   15  H1  UNL     1      -4.549   0.560   0.969  1.00  0.00           H  
HETATM   16  H2  UNL     1      -3.550   0.839  -0.855  1.00  0.00           H  
HETATM   17  H3  UNL     1      -2.469   2.057  -0.119  1.00  0.00           H  
HETATM   18  H4  UNL     1      -1.323   0.308   1.191  1.00  0.00           H  
HETATM   19  H5  UNL     1      -2.215  -1.719   1.258  1.00  0.00           H  
HETATM   20  H6  UNL     1      -0.533   0.948  -1.021  1.00  0.00           H  
HETATM   21  H7  UNL     1      -2.241  -1.162  -1.967  1.00  0.00           H  
HETATM   22  H8  UNL     1       0.682  -0.990  -1.779  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.485  -2.939  -0.671  1.00  0.00           H  
HETATM   24  H10 UNL     1       1.974  -1.473   0.149  1.00  0.00           H  
HETATM   25  H11 UNL     1       0.877  -0.068   2.084  1.00  0.00           H  
HETATM   26  H12 UNL     1       1.018   1.431   0.212  1.00  0.00           H  
HETATM   27  H13 UNL     1       2.793  -0.105  -1.458  1.00  0.00           H  
HETATM   28  H14 UNL     1       3.670  -0.024   0.564  1.00  0.00           H  
HETATM   29  H15 UNL     1       2.756   0.727   1.928  1.00  0.00           H  
HETATM   30  H16 UNL     1       4.421   1.867   0.036  1.00  0.00           H  
CONECT    1    2   15
CONECT    2    3   16   17
CONECT    3    4    5   18
CONECT    4   19
CONECT    5    6    7   20
CONECT    6   21
CONECT    7    8    9   22
CONECT    8   23
CONECT    9   10   11   24
CONECT   10   25
CONECT   11   12   13   26
CONECT   12   27
CONECT   13   14   28   29
CONECT   14   30
END

HMDB0033750
     RDKit          3D
D-Glycero-D-galacto-heptitol
 30 29  0  0  0  0  0  0  0  0999 V2000
   -3.8057    1.1982    1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9320    1.0568    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8879   -0.0135    0.2878 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -1.2078    0.4884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9794   -0.0513   -0.8940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7346   -0.3074   -2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1314   -1.0503   -0.8033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3253   -2.3626   -0.7251 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1395   -0.7280    0.2651 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -0.8750    1.5481 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7331    0.6297    0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1765    0.6448   -1.3222 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9887    0.8094    0.8606 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6131    1.9996    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5485    0.5604    0.9691 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5501    0.8391   -0.8551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4694    2.0573   -0.1190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3232    0.3082    1.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.7192    1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5329    0.9477   -1.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2407   -1.1615   -1.9673 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6825   -0.9905   -1.7793 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4849   -2.9387   -0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9736   -1.4732    0.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8768   -0.0680    2.0843 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0179    1.4308    0.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7934   -0.1050   -1.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6705   -0.0236    0.5644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7558    0.7265    1.9277 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4212    1.8671    0.0360 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11 13  1  0
 13 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  4 19  1  0
  5 20  1  0
  6 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
 12 27  1  0
 13 28  1  0
 13 29  1  0
 14 30  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
a-Mannoheptitol	HMDB
D-glycero-D-gulo-Heptatole	HMDB
D-glycero-D-gulo-Heptitol	HMDB
D-glycero-L-gulo-Heptitol	HMDB
Heptitol	HMDB
L-glycero-D-manno-Heptitol	HMDB, MeSH
meso-glycero-gulo-Heptitol	HMDB
Perseitol	HMDB, MeSH
Perseitol (D)	HMDB
Persitol	HMDB
L-glycero-D-Mannoheptitol	MeSH, HMDB
Perseitol, (L-galacto)-isomer	MeSH, HMDB
Perseitol,. (L-glycero-D-galacto)-isomer	MeSH, HMDB
D-Glycero-D-galacto-heptitol	MeSH

Chemical Formula

C₇H₁₆O₇

Average Molecular Weight

212.1977

Monoisotopic Molecular Weight

212.089602866

IUPAC Name

heptane-1,2,3,4,5,6,7-heptol

Traditional Name

(+)-perseitol

CAS Registry Number

527-06-0

SMILES

OCC(O)C(O)C(O)C(O)C(O)CO

InChI Identifier

InChI=1S/C7H16O7/c8-1-3(10)5(12)7(14)6(13)4(11)2-9/h3-14H,1-2H2

InChI Key

OXQKEKGBFMQTML-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as sugar alcohols. These are hydrogenated forms of carbohydrate in which the carbonyl group (aldehyde or ketone, reducing sugar) has been reduced to a primary or secondary hydroxyl group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Sugar alcohols

Alternative Parents

Substituents

Sugar alcohol
Monosaccharide
Secondary alcohol
Polyol
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cellular substructure

Avocado (FooDB: FOOD00130)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	187 - 188 °C	Not Available
Boiling Point	248.00 to 281.00 °C. @ 1013.00 mm Hg	The Good Scents Company Information System
Water Solubility	64.6 mg/mL at 18 °C	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	289 g/L	ALOGPS
logP	-2.7	ALOGPS
logP	-4.4	ChemAxon
logS	0.13	ALOGPS
pKa (Strongest Acidic)	12.46	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	141.61 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	44.37 m³·mol⁻¹	ChemAxon
Polarizability	19.61 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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]+	147.925	31661259
DarkChem	[M-H]-	141.897	31661259
DeepCCS	[M+H]+	140.389	30932474
DeepCCS	[M-H]-	137.746	30932474
DeepCCS	[M-2H]-	173.668	30932474
DeepCCS	[M+Na]+	149.206	30932474
AllCCS	[M+H]+	147.8	32859911
AllCCS	[M+H-H2O]+	144.2	32859911
AllCCS	[M+NH4]+	151.1	32859911
AllCCS	[M+Na]+	152.0	32859911
AllCCS	[M-H]-	140.0	32859911
AllCCS	[M+Na-2H]-	140.9	32859911
AllCCS	[M+HCOO]-	141.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
D-Glycero-D-galacto-heptitol	OCC(O)C(O)C(O)C(O)C(O)CO	4276.6	Standard polar	33892256
D-Glycero-D-galacto-heptitol	OCC(O)C(O)C(O)C(O)C(O)CO	2197.3	Standard non polar	33892256
D-Glycero-D-galacto-heptitol	OCC(O)C(O)C(O)C(O)C(O)CO	2013.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
D-Glycero-D-galacto-heptitol,1TMS,isomer #1	C[Si](C)(C)OCC(O)C(O)C(O)C(O)C(O)CO	2081.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TMS,isomer #2	C[Si](C)(C)OC(CO)C(O)C(O)C(O)C(O)CO	2101.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TMS,isomer #3	C[Si](C)(C)OC(C(O)CO)C(O)C(O)C(O)CO	2095.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TMS,isomer #4	C[Si](C)(C)OC(C(O)C(O)CO)C(O)C(O)CO	2085.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(O)CO	2174.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #10	C[Si](C)(C)OC(CO)C(O)C(O)C(O)C(CO)O[Si](C)(C)C	2186.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #11	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O)C(O)CO	2141.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #12	C[Si](C)(C)OC(C(O)CO)C(O)C(O[Si](C)(C)C)C(O)CO	2128.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(O)CO	2187.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(O)CO	2159.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(O)CO	2163.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C(O)C(CO)O[Si](C)(C)C	2190.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #6	C[Si](C)(C)OCC(O)C(O)C(O)C(O)C(O)CO[Si](C)(C)C	2203.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #7	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O)C(O)CO	2172.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #8	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)C(O)CO	2154.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TMS,isomer #9	C[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C)C(O)CO	2148.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(O)CO	2200.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #10	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2171.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #11	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2211.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #12	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(O)CO[Si](C)(C)C	2207.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #13	C[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2197.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #14	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2164.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #15	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2179.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #16	C[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2197.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #17	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2168.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #18	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2213.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #19	C[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2151.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(O)CO	2198.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(O)CO	2198.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(CO)O[Si](C)(C)C	2207.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #5	C[Si](C)(C)OCC(O)C(O)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2208.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #6	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2183.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #7	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2205.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C	2221.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TMS,isomer #9	C[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2223.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)CO	2146.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #10	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2174.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2146.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #12	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2177.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #13	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2181.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #14	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2188.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #15	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2209.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #16	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2172.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #17	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2139.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #18	C[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2173.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #19	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2173.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)CO	2161.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C	2184.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #4	C[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2171.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #5	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2152.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2197.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #7	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2196.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #8	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2190.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TMS,isomer #9	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2205.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO	2081.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #10	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2078.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #11	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)CO[Si](C)(C)C	2078.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #12	C[Si](C)(C)OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2085.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #2	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO)O[Si](C)(C)C	2093.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #3	C[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2089.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2095.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #5	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2100.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #6	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2120.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #7	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2094.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #8	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2081.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TMS,isomer #9	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O)C(CO[Si](C)(C)C)O[Si](C)(C)C	2106.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO)O[Si](C)(C)C	2069.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TMS,isomer #2	C[Si](C)(C)OCC(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2057.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TMS,isomer #3	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2079.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TMS,isomer #4	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2082.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,7TMS,isomer #1	C[Si](C)(C)OCC(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C(CO[Si](C)(C)C)O[Si](C)(C)C	2115.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)C(O)CO	2347.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)C(O)CO	2357.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O)C(O)CO	2349.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OC(C(O)C(O)CO)C(O)C(O)CO	2337.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(O)CO	2653.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2646.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2603.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2614.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2637.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2623.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2631.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2643.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2641.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2629.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2624.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2634.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)CO	2793.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2769.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2806.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO[Si](C)(C)C(C)(C)C	2798.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2780.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2764.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2780.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2816.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2777.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2822.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(C(O)CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2753.5	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2777.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2788.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2797.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2777.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)CO	2771.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2781.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2816.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2783.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[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)C(O)C(O)CO	2933.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2943.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[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)C(O)CO	2954.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3000.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #13	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	2980.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #14	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2999.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #15	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO[Si](C)(C)C(C)(C)C	3001.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #16	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2978.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #17	CC(C)(C)[Si](C)(C)OC(CO)C(O[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)C(O)CO	2952.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #18	CC(C)(C)[Si](C)(C)OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2993.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #19	CC(C)(C)[Si](C)(C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2995.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2951.3	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO)O[Si](C)(C)C(C)(C)C	2987.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2935.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)CO	2962.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3004.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2972.4	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	2995.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,4TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	2977.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[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)C(O[Si](C)(C)C(C)(C)C)C(O)CO	3115.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #10	CC(C)(C)[Si](C)(C)OCC(O)C(O[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)C(CO)O[Si](C)(C)C(C)(C)C	3163.9	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #11	CC(C)(C)[Si](C)(C)OCC(O)C(O[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)C(O)CO[Si](C)(C)C(C)(C)C	3179.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #12	CC(C)(C)[Si](C)(C)OC(CO)C(O[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)C(CO)O[Si](C)(C)C(C)(C)C	3156.0	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O[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)C(O)C(CO)O[Si](C)(C)C(C)(C)C	3163.7	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3135.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3169.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3174.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3140.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3166.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #8	CC(C)(C)[Si](C)(C)OCC(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3172.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,5TBDMS,isomer #9	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3164.2	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC(O[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)C(O[Si](C)(C)C(C)(C)C)C(CO)O[Si](C)(C)C(C)(C)C	3324.6	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC(O)C(O[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)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3334.1	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3328.8	Semi standard non polar	33892256
D-Glycero-D-galacto-heptitol,6TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OCC(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3333.8	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 - D-Glycero-D-galacto-heptitol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ir3-8900000000-e4d8c8b04ae346e4c3e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (6 TMS) - 70eV, Positive	splash10-057i-7222389000-d193a626c9a8e27b8eb3	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_3_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_4_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_4_6) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_5_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_5_2) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_5_9) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_5_12) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS (TBDMS_6_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - D-Glycero-D-galacto-heptitol GC-MS ("D-Glycero-D-galacto-heptitol,3TBDMS,#2" TMS) - 70eV, Positive	Not Available	2021-10-14	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , negative-QTOF	splash10-0006-0900000000-7356ff64f88476ae1c36	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , negative-QTOF	splash10-0006-0900000000-fc59a11393e4fac7ec0c	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-000y-0900000000-0b0e7d2adb4ccee3d76e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-00di-0960000000-2265873dd38653d6fa68	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-004i-0690000000-4435366b495af7b638cd	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-006x-0910000000-6ec7de36d510ef5d3d7e	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-002f-0900000000-fc004c6b000ae0098324	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-0229-1960000000-159344bb7dee2b8403f7	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-014i-0290000000-a1757f228a72615f1934	2017-09-14	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol Linear Ion Trap , positive-QTOF	splash10-006x-0960000000-80087f6b4d3923bb62f4	2017-09-14	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 10V, Positive-QTOF	splash10-03di-4890000000-396eff1142b476b0a246	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 20V, Positive-QTOF	splash10-03di-9300000000-55eea66332c25977b7ae	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 40V, Positive-QTOF	splash10-03dl-9100000000-e6c4f96b69f025a58fb7	2015-04-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 10V, Negative-QTOF	splash10-08mu-9820000000-43f4de708875fc566dcb	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 20V, Negative-QTOF	splash10-0c0c-9400000000-ae3865006576bc85da6b	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 40V, Negative-QTOF	splash10-0btc-9100000000-3cc1a82a83651599b228	2015-04-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 10V, Negative-QTOF	splash10-114r-9730000000-80de7670af0f8400a374	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 20V, Negative-QTOF	splash10-0a4i-9000000000-f4ddf9b198eefce6eab2	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 40V, Negative-QTOF	splash10-0a4i-9000000000-24761270dc4125170dbc	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 10V, Positive-QTOF	splash10-03ka-3930000000-ca7f58992cb2fcc5f7bf	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 20V, Positive-QTOF	splash10-0229-9100000000-8709239e4a550a34b734	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - D-Glycero-D-galacto-heptitol 40V, Positive-QTOF	splash10-03k9-9000000000-2673f8de95d886ae8c2d	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

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

Abnormal Concentrations

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

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

KNApSAcK ID

Chemspider ID

KEGG Compound ID

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101748

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

rw1019531

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for D-Glycero-D-galacto-heptitol (HMDB0033750)

MOL for HMDB0033750 (D-Glycero-D-galacto-heptitol)

3D MOL for HMDB0033750 (D-Glycero-D-galacto-heptitol)

3D SDF for HMDB0033750 (D-Glycero-D-galacto-heptitol)

3D-SDF for HMDB0033750 (D-Glycero-D-galacto-heptitol)

PDB for HMDB0033750 (D-Glycero-D-galacto-heptitol)

3D PDB for HMDB0033750 (D-Glycero-D-galacto-heptitol)

SMILES for HMDB0033750 (D-Glycero-D-galacto-heptitol)

INCHI for HMDB0033750 (D-Glycero-D-galacto-heptitol)

Structure for HMDB0033750 (D-Glycero-D-galacto-heptitol)

3D Structure for HMDB0033750 (D-Glycero-D-galacto-heptitol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra