Hmdb loader

Showing metabocard for Methyl alpha-D-galactopyranoside (HMDB0246173)

Jump To Section:
IdentificationTaxonomyOntologyPhysical propertiesSpectraBiological propertiesConcentrationsLinksReferencesXML
Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:12:34 UTC
Update Date2021-09-26 22:55:03 UTC
HMDB IDHMDB0246173
Secondary Accession NumbersNone
Metabolite Identification
Common NameMethyl alpha-D-galactopyranoside
DescriptionMethyl beta-D-glucopyranoside belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond. Methyl beta-D-glucopyranoside has been detected, but not quantified in, several different foods, such as cereals and cereal products, anatidaes (Anatidae), chickens (Gallus gallus), breakfast cereal, and domestic pigs (Sus scrofa domestica). This could make methyl beta-D-glucopyranoside a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on Methyl beta-D-glucopyranoside. This compound has been identified in human blood as reported by (PMID: 31557052 ). Methyl alpha-d-galactopyranoside is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Methyl alpha-D-galactopyranoside is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246173 (Methyl alpha-D-galactopyranoside)


  Mrv0541 05061304562D          

 13 13  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246173 (Methyl alpha-D-galactopyranoside)

HMDB0254575
     RDKit          3D
Methyl alpha-D-glucopyranoside
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.2222    1.2521   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.7427   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.2535   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.9200   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.7599    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    1.4666   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    2.8475   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.7004    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.9811    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.5986   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.9013    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -1.2027   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.0345    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    1.6328   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.4051    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.0346    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.3579    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.2364    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.2731    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    1.0613   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    3.3554   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.9544    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.8426   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.5695   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.8495    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.3637   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.6006    0.9898 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
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

3D SDF for HMDB0246173 (Methyl alpha-D-galactopyranoside)


  Mrv0541 05061304562D          

 13 13  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  8  2  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  1  0  0  0  0
 11  6  1  0  0  0  0
 12  1  1  0  0  0  0
 12  7  1  0  0  0  0
 13  3  1  0  0  0  0
 13  7  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246173

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1OC(CO)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3

> <INCHI_KEY>
HOVAGTYPODGVJG-UHFFFAOYSA-N

> <FORMULA>
C7H14O6

> <MOLECULAR_WEIGHT>
194.1825

> <EXACT_MASS>
194.07903818

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
18.371222559243368

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-2.2894127143333334

> <ALOGPS_LOGS>
0.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.200415670112982

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.21139322915757

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083281156967

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
40.6746

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.62e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl-α-D-mannoside

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0246173 (Methyl alpha-D-galactopyranoside)

HMDB0254575
     RDKit          3D
Methyl alpha-D-glucopyranoside
 27 27  0  0  0  0  0  0  0  0999 V2000
    3.2222    1.2521   -0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2448    0.7427   -0.9451 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1544    0.2535   -0.2670 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0026    0.9200   -0.7195 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    0.7599    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2522    1.4666   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0527    2.8475   -0.2324 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2694   -0.7004    0.4362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6309   -0.9811    0.1745 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4735   -1.5986   -0.4591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5866   -2.9013    0.0534 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9681   -1.2027   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7447   -2.0345    0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0755    1.6328   -0.6435 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5591    0.4051    0.5932 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8067    2.0346    0.5988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2630    0.3579    0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5858    1.2364    1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9707    1.2731    0.7437 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7033    1.0613   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8620    3.3554   -0.0376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1303   -0.9544    1.5200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7373   -1.8426   -0.2725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9459   -1.5695   -1.4680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -2.8495    0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937   -1.3637   -1.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1292   -1.6006    0.9898 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
  5  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 12  3  1  0
  1 14  1  0
  1 15  1  0
  1 16  1  0
  3 17  1  0
  5 18  1  0
  6 19  1  0
  6 20  1  0
  7 21  1  0
  8 22  1  0
  9 23  1  0
 10 24  1  0
 11 25  1  0
 12 26  1  0
 13 27  1  0
M  END
Download

PDB for HMDB0246173 (Methyl alpha-D-galactopyranoside)

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       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       2.667   0.000   0.000  0.00  0.00           O+0
CONECT    1   12                                                            
CONECT    2    3    8                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   10                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6   12   13                                                  
CONECT    8    2                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    6                                                            
CONECT   12    1    7                                                       
CONECT   13    3    7                                                       
MASTER        0    0    0    0    0    0    0    0   13    0   26    0
END
Download

3D PDB for HMDB0246173 (Methyl alpha-D-galactopyranoside)

COMPND    HMDB0254575
HETATM    1  C1  UNL     1       3.222   1.252  -0.068  1.00  0.00           C  
HETATM    2  O1  UNL     1       2.245   0.743  -0.945  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.154   0.254  -0.267  1.00  0.00           C  
HETATM    4  O2  UNL     1       0.003   0.920  -0.719  1.00  0.00           O  
HETATM    5  C3  UNL     1      -0.958   0.760   0.260  1.00  0.00           C  
HETATM    6  C4  UNL     1      -2.252   1.467  -0.077  1.00  0.00           C  
HETATM    7  O3  UNL     1      -2.053   2.848  -0.232  1.00  0.00           O  
HETATM    8  C5  UNL     1      -1.269  -0.700   0.436  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.631  -0.981   0.175  1.00  0.00           O  
HETATM   10  C6  UNL     1      -0.473  -1.599  -0.459  1.00  0.00           C  
HETATM   11  O5  UNL     1      -0.587  -2.901   0.053  1.00  0.00           O  
HETATM   12  C7  UNL     1       0.968  -1.203  -0.590  1.00  0.00           C  
HETATM   13  O6  UNL     1       1.745  -2.035   0.206  1.00  0.00           O  
HETATM   14  H1  UNL     1       4.076   1.633  -0.643  1.00  0.00           H  
HETATM   15  H2  UNL     1       3.559   0.405   0.593  1.00  0.00           H  
HETATM   16  H3  UNL     1       2.807   2.035   0.599  1.00  0.00           H  
HETATM   17  H4  UNL     1       1.263   0.358   0.832  1.00  0.00           H  
HETATM   18  H5  UNL     1      -0.586   1.236   1.205  1.00  0.00           H  
HETATM   19  H6  UNL     1      -2.971   1.273   0.744  1.00  0.00           H  
HETATM   20  H7  UNL     1      -2.703   1.061  -1.003  1.00  0.00           H  
HETATM   21  H8  UNL     1      -2.862   3.355  -0.038  1.00  0.00           H  
HETATM   22  H9  UNL     1      -1.130  -0.954   1.520  1.00  0.00           H  
HETATM   23  H10 UNL     1      -2.737  -1.843  -0.272  1.00  0.00           H  
HETATM   24  H11 UNL     1      -0.946  -1.569  -1.468  1.00  0.00           H  
HETATM   25  H12 UNL     1      -0.305  -2.849   0.989  1.00  0.00           H  
HETATM   26  H13 UNL     1       1.294  -1.364  -1.638  1.00  0.00           H  
HETATM   27  H14 UNL     1       2.129  -1.601   0.990  1.00  0.00           H  
CONECT    1    2   14   15   16
CONECT    2    3
CONECT    3    4   12   17
CONECT    4    5
CONECT    5    6    8   18
CONECT    6    7   19   20
CONECT    7   21
CONECT    8    9   10   22
CONECT    9   23
CONECT   10   11   12   24
CONECT   11   25
CONECT   12   13   26
CONECT   13   27
END
Download

SMILES for HMDB0246173 (Methyl alpha-D-galactopyranoside)

COC1OC(CO)C(O)C(O)C1O
Download

INCHI for HMDB0246173 (Methyl alpha-D-galactopyranoside)

InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
Download
View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
Methyl b-D-glucopyranosideGenerator
Methyl β-D-glucopyranosideGenerator
1-O-Methyl-alpha-D-mannoseHMDB
1-O-Methyl-beta -D-glucopyranosideHMDB
1-O-Methyl-beta-D-glucopyranosideHMDB
2-(Hydroxymethyl)-6-methoxytetrahydro-2H-pyran-3,4,5-triolHMDB
alpha-Methyl-D -mannosideHMDB
alpha-Methyl-D-galactosideHMDB
alpha-Methyl-D-glucosideHMDB, MeSH
alpha-Methyl-D-mannosideHMDB
beta -D-Glucopyranoside, methylHMDB
beta -D-MethylglucopyranosideHMDB
beta -MethylglucosideHMDB
beta-D-Glucopyranoside, methylHMDB
beta-Methyl-D-galactosideHMDB
beta-Methyl-D-glucosideHMDB, MeSH
beta-MethylglucosideHMDB, MeSH
Methyl alpha-D-mannopyranosideHMDB, MeSH
Methyl beta -D-glucopyranosideHMDB
Methyl beta -D-glucosideHMDB
Methyl beta-D-galactosideHMDB
Methyl beta-D-glucosideHMDB
Methyl D-mannopyranosideHMDB, MeSH
Methyl galactosideHMDB
Methyl hexopyranosideHMDB
Methyl mannosideHMDB, MeSH
Methyl-alpha-D -glucopyranosideHMDB
Methyl-alpha-D-mannopyranosideHMDB
Methyl-beta-D-galacto-pyranosideHMDB
Methyl-beta-galactoseHMDB
MethylgalactosideHMDB
O1-Methyl-mannoseHMDB
alpha-MethylmannosideMeSH, HMDB
beta-MethylmannosideMeSH, HMDB
Methyl beta-D-mannopyranosideMeSH, HMDB
MethylmannoseMeSH, HMDB
Methylmannoside, alpha-D-isomerMeSH, HMDB
alpha-Methyl-D-mannoseMeSH, HMDB
MethylmannosideMeSH, HMDB
alpha-MethylmannoseMeSH, HMDB
Methyl mannoside, (alpha-D)-isomerMeSH, HMDB
Methyl-alpha-D-mannosideMeSH, HMDB
Methylglucoside, 13C-labeledMeSH, HMDB
Methyl D-glucopyranosideMeSH, HMDB
Methylglucoside, (beta-D)-isomerMeSH, HMDB
alpha-MethylglucoseMeSH, HMDB
MethylglucosideMeSH, HMDB
alpha-MethylglucosideMeSH, HMDB
Methyl-alpha-D-glucosideMeSH, HMDB
Methylglucoside, 2H-labeled, (beta-D)-isomerMeSH, HMDB
Methylglucoside, (alpha-D)-isomerMeSH, HMDB
Methyl D-glucosideMeSH, HMDB
1-O-MethylglucoseMeSH, HMDB
alpha-Methyl-D-glucopyranosideMeSH, HMDB
Methyl-D-glucosideMeSH, HMDB
AlphaMGMeSH, HMDB
Methylglucoside, 6-(13)C-labeledMeSH, HMDB
Methylglucoside, 5-(17)O-labeledMeSH, HMDB
Methyl glucoseMeSH, HMDB
Methylglucoside, 13C-labeled, (beta-D)-isomerMeSH, HMDB
Methyl alpha-D-glucopyranosideMeSH, HMDB
Methyl-alpha-glucopyranosideMeSH, HMDB
Methyl alpha-D-glucosideMeSH, HMDB
D-Glucoside, methylMeSH, HMDB
Methylglucoside, 6-(17)O-labeled, (alpha-L)-isomerMeSH, HMDB
Methyl a-D-galactopyranosideGenerator
Methyl α-D-galactopyranosideGenerator
Chemical FormulaC7H14O6
Average Molecular Weight194.1825
Monoisotopic Molecular Weight194.07903818
IUPAC Name2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Traditional Namemethyl-α-D-mannoside
CAS Registry NumberNot Available
SMILES
COC1OC(CO)C(O)C(O)C1O
InChI Identifier
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
InChI KeyHOVAGTYPODGVJG-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as o-glycosyl compounds. These are glycoside in which a sugar group is bonded through one carbon to another group via a O-glycosidic bond.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentO-glycosyl compounds
Alternative Parents
Substituents
  • O-glycosyl compound
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Acetal
  • Hydrocarbon derivative
  • Primary alcohol
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.5ALOGPS
logP-2.3ChemAxon
logS0.65ALOGPS
pKa (Strongest Acidic)12.21ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area99.38 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity40.67 m³·mol⁻¹ChemAxon
Polarizability18.37 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+147.08730932474
DeepCCS[M-H]-143.82130932474
DeepCCS[M-2H]-180.9230932474
DeepCCS[M+Na]+156.39630932474
AllCCS[M+H]+144.632859911
AllCCS[M+H-H2O]+140.532859911
AllCCS[M+NH4]+148.532859911
AllCCS[M+Na]+149.632859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-138.732859911
AllCCS[M+HCOO]-139.832859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Methyl alpha-D-galactopyranosideCOC1OC(CO)C(O)C(O)C1O1795.0Standard non polar33892256
Methyl alpha-D-galactopyranosideCOC1OC(CO)C(O)C(O)C1O1623.9Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Methyl alpha-D-galactopyranoside,1TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O1773.4Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O1620.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O2895.1Standard polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #2COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O1767.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #2COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O1573.7Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #2COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O2773.5Standard polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #3COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O1755.4Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #3COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O1578.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #3COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O2798.6Standard polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #4COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C1770.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #4COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C1571.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TMS,isomer #4COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C2798.4Standard polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O1788.7Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O1714.0Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O2330.8Standard polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O1782.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O1735.9Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O2388.9Standard polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C1796.8Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C1713.5Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(O)C(O)C1O[Si](C)(C)C2343.9Standard polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1777.5Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1705.2Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2297.2Standard polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #5COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1779.7Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #5COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1699.7Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #5COC1OC(CO)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2346.4Standard polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #6COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1785.9Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #6COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1699.8Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TMS,isomer #6COC1OC(CO)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2317.9Standard polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1813.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O1804.2Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O2052.8Standard polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1822.2Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C1815.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #2COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C2093.0Standard polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1814.5Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C1800.7Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #3COC1OC(CO[Si](C)(C)C)C(O)C(O[Si](C)(C)C)C1O[Si](C)(C)C2056.5Standard polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1817.8Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1741.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C2000.3Standard polar33892256
Methyl alpha-D-galactopyranoside,4TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1872.7Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,4TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1809.6Standard non polar33892256
Methyl alpha-D-galactopyranoside,4TMS,isomer #1COC1OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C1800.2Standard polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O2017.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O1878.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O2933.9Standard polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #2COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O1992.5Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #2COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O1808.7Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #2COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2841.8Standard polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #3COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O1975.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #3COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O1821.5Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #3COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2858.7Standard polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #4COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2003.4Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #4COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C1811.2Standard non polar33892256
Methyl alpha-D-galactopyranoside,1TBDMS,isomer #4COC1OC(CO)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2857.7Standard polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2238.8Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2173.5Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #1COC1OC(CO[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O2512.9Standard polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #2COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2221.1Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #2COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2196.5Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #2COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O2552.0Standard polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #3COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2233.2Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #3COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2172.9Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #3COC1OC(CO[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C2521.8Standard polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2221.7Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2142.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #4COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C1O2486.1Standard polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #5COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2223.1Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #5COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2151.2Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #5COC1OC(CO)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C2523.5Standard polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #6COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2230.6Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #6COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2139.2Standard non polar33892256
Methyl alpha-D-galactopyranoside,2TBDMS,isomer #6COC1OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C2500.3Standard polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #1COC1OC(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)C1O2465.5Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #1COC1OC(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)C1O2406.1Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #1COC1OC(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)C1O2411.2Standard polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #2COC1OC(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)C2486.0Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #2COC1OC(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)C2447.7Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #2COC1OC(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)C2442.0Standard polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #3COC1OC(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)C2469.4Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #3COC1OC(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)C2404.6Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #3COC1OC(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)C2413.0Standard polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #4COC1OC(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)C2470.7Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #4COC1OC(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)C2325.3Standard non polar33892256
Methyl alpha-D-galactopyranoside,3TBDMS,isomer #4COC1OC(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)C2356.7Standard polar33892256
Methyl alpha-D-galactopyranoside,4TBDMS,isomer #1COC1OC(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)C2717.5Semi standard non polar33892256
Methyl alpha-D-galactopyranoside,4TBDMS,isomer #1COC1OC(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)C2540.2Standard non polar33892256
Methyl alpha-D-galactopyranoside,4TBDMS,isomer #1COC1OC(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)C2320.5Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (4 TMS)splash10-0uyi-1980000000-be95a5843f318a8882cf2014-06-16HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Methyl alpha-D-galactopyranoside EI-B (Non-derivatized)splash10-03kc-9100000000-5fc110e987f1703841962017-09-12HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, Positivesplash10-0wc0-4900000000-930f5919c48650b3804a2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (4 TMS) - 70eV, Positivesplash10-016r-5315900000-6e50cf9612840197f6c22017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Methyl alpha-D-galactopyranoside GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Positive-QTOFsplash10-002b-0900000000-e857ad386201673984992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Positive-QTOFsplash10-004j-3900000000-72598960d60412f0f0562015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Positive-QTOFsplash10-0btd-9300000000-61f6e6dd66385e4c38452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Positive-QTOFsplash10-002b-0900000000-e857ad386201673984992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Positive-QTOFsplash10-004j-3900000000-72598960d60412f0f0562015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Positive-QTOFsplash10-0btd-9300000000-61f6e6dd66385e4c38452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Positive-QTOFsplash10-002b-0900000000-e857ad386201673984992015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Positive-QTOFsplash10-004j-3900000000-72598960d60412f0f0562015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Positive-QTOFsplash10-0btd-9300000000-61f6e6dd66385e4c38452015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Negative-QTOFsplash10-0006-1900000000-6c0b4ecf5c8009ef42822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Negative-QTOFsplash10-0096-6900000000-196e3ebd8371553bafba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Negative-QTOFsplash10-006x-9100000000-47c83236e172e9d82eac2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Negative-QTOFsplash10-0006-1900000000-6c0b4ecf5c8009ef42822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Negative-QTOFsplash10-0096-6900000000-196e3ebd8371553bafba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Negative-QTOFsplash10-006x-9100000000-47c83236e172e9d82eac2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Negative-QTOFsplash10-0006-1900000000-6c0b4ecf5c8009ef42822015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Negative-QTOFsplash10-0096-6900000000-196e3ebd8371553bafba2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Negative-QTOFsplash10-006x-9100000000-47c83236e172e9d82eac2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Positive-QTOFsplash10-0002-0900000000-f1e4c433e9e94d1864952021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Positive-QTOFsplash10-0002-9700000000-cea53a2907aeaf04b07f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Positive-QTOFsplash10-0bvm-9000000000-eb5f8214b1db77860e5d2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 10V, Negative-QTOFsplash10-0006-0900000000-832a76b602cb722f81482021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 20V, Negative-QTOFsplash10-0006-9800000000-6ad6676136d15c5d0db02021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Methyl alpha-D-galactopyranoside 40V, Negative-QTOFsplash10-0a4l-9000000000-4ecabaa42d0707be86652021-10-12Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-10-13Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001246
KNApSAcK IDNot Available
Chemspider ID2024
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound2108
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]