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

2021-09-11 10:29:52 UTC

Update Date

2021-09-26 23:05:15 UTC

HMDB ID

HMDB0252573

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Gal-alpha1,2-Gal

Description

93601-68-4 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. 93601-68-4 is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Gal-alpha1,2-gal is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Gal-alpha1,2-Gal 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

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

HMDB0252573
     RDKit          3D
Gal-alpha1,2-Gal
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.2435   -3.0925    1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -1.7022    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.1674    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.6980   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.8577   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0525   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2382   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8147    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.0212    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.0508    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    0.0860    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.3799    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.7357    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.2770   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.1638    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.9545   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.0961   -1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    0.0079   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -0.7178   -2.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.9388   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    2.1935   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.3198    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    0.8475    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -3.4411    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.4673    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.2473    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.4989   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.5395   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -1.0502   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8207    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.4933    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -0.1775   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    0.4922    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2538    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -0.6712    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    1.8767   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    2.5088    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.7835   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.4133   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.6529   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.6728   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    1.1862   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.4033   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.6044    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.7888    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

  Mrv1652310101715482D          

 23 24  0  0  0  0            999 V2000
    0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    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
   -0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 O   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
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 17  7  1  0  0  0  0
 18  8  1  0  0  0  0
 19  9  1  0  0  0  0
 20 11  1  0  0  0  0
 21  3  1  0  0  0  0
 21 11  1  0  0  0  0
 22  4  1  0  0  0  0
 22 12  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252573

> <DATABASE_NAME>
hmdb

> <SMILES>
OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2

> <INCHI_KEY>
HIWPGCMGAMJNRG-UHFFFAOYSA-N

> <FORMULA>
C12H22O11

> <MOLECULAR_WEIGHT>
342.297

> <EXACT_MASS>
342.116211528

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
31.699433730917733

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.156027395640145

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.267477086853482

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810794307149777

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sophorose

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252573
     RDKit          3D
Gal-alpha1,2-Gal
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.2435   -3.0925    1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -1.7022    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.1674    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.6980   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.8577   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0525   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2382   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8147    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.0212    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.0508    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    0.0860    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.3799    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.7357    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.2770   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.1638    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.9545   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.0961   -1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    0.0079   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -0.7178   -2.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.9388   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    2.1935   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.3198    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    0.8475    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -3.4411    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.4673    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.2473    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.4989   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.5395   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -1.0502   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8207    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.4933    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -0.1775   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    0.4922    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2538    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -0.6712    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    1.8767   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    2.5088    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.7835   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.4133   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.6529   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.6728   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    1.1862   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.4033   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.6044    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.7888    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

HEADER    PROTEIN                                 10-OCT-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-OCT-17         0                                  
HETATM    1  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.002   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -8.002   4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.667   6.160   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.335   9.240   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -9.336   6.930   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -9.336   3.850   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      -6.668   2.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.000   4.620   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -5.335   6.160   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2    4   14                                                       
CONECT    3    1    6   21                                                  
CONECT    4    2    5   22                                                  
CONECT    5    4    7   15                                                  
CONECT    6    3    8   16                                                  
CONECT    7    5    9   17                                                  
CONECT    8    6   10   18                                                  
CONECT    9    7   12   19                                                  
CONECT   10    8   11   23                                                  
CONECT   11   10   20   21                                                  
CONECT   12    9   22   23                                                  
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    5                                                            
CONECT   16    6                                                            
CONECT   17    7                                                            
CONECT   18    8                                                            
CONECT   19    9                                                            
CONECT   20   11                                                            
CONECT   21    3   11                                                       
CONECT   22    4   12                                                       
CONECT   23   10   12                                                       
MASTER        0    0    0    0    0    0    0    0   23    0   48    0
END

COMPND    HMDB0252573
HETATM    1  O1  UNL     1       3.243  -3.093   1.373  1.00  0.00           O  
HETATM    2  C1  UNL     1       3.168  -1.702   1.442  1.00  0.00           C  
HETATM    3  C2  UNL     1       3.102  -1.167   0.005  1.00  0.00           C  
HETATM    4  O2  UNL     1       1.990  -1.698  -0.572  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.247  -0.858  -1.364  1.00  0.00           C  
HETATM    6  O3  UNL     1       0.471  -0.053  -0.557  1.00  0.00           O  
HETATM    7  C4  UNL     1      -0.886  -0.238  -0.688  1.00  0.00           C  
HETATM    8  C5  UNL     1      -1.543  -0.815   0.539  1.00  0.00           C  
HETATM    9  O4  UNL     1      -1.483  -0.021   1.647  1.00  0.00           O  
HETATM   10  O5  UNL     1      -2.865  -1.051   0.223  1.00  0.00           O  
HETATM   11  C6  UNL     1      -3.616   0.086   0.038  1.00  0.00           C  
HETATM   12  C7  UNL     1      -4.374   0.380   1.326  1.00  0.00           C  
HETATM   13  O6  UNL     1      -5.194  -0.736   1.581  1.00  0.00           O  
HETATM   14  C8  UNL     1      -2.869   1.277  -0.432  1.00  0.00           C  
HETATM   15  O7  UNL     1      -2.517   2.164   0.599  1.00  0.00           O  
HETATM   16  C9  UNL     1      -1.632   0.954  -1.237  1.00  0.00           C  
HETATM   17  O8  UNL     1      -0.830   2.096  -1.319  1.00  0.00           O  
HETATM   18  C10 UNL     1       2.148   0.008  -2.179  1.00  0.00           C  
HETATM   19  O9  UNL     1       3.065  -0.718  -2.933  1.00  0.00           O  
HETATM   20  C11 UNL     1       2.899   0.939  -1.266  1.00  0.00           C  
HETATM   21  O10 UNL     1       2.259   2.194  -1.149  1.00  0.00           O  
HETATM   22  C12 UNL     1       3.142   0.320   0.074  1.00  0.00           C  
HETATM   23  O11 UNL     1       2.331   0.848   1.075  1.00  0.00           O  
HETATM   24  H1  UNL     1       2.858  -3.441   2.217  1.00  0.00           H  
HETATM   25  H2  UNL     1       2.188  -1.467   1.952  1.00  0.00           H  
HETATM   26  H3  UNL     1       4.002  -1.247   1.985  1.00  0.00           H  
HETATM   27  H4  UNL     1       4.070  -1.499  -0.475  1.00  0.00           H  
HETATM   28  H5  UNL     1       0.614  -1.540  -2.007  1.00  0.00           H  
HETATM   29  H6  UNL     1      -0.993  -1.050  -1.469  1.00  0.00           H  
HETATM   30  H7  UNL     1      -1.072  -1.821   0.702  1.00  0.00           H  
HETATM   31  H8  UNL     1      -1.223  -0.493   2.488  1.00  0.00           H  
HETATM   32  H9  UNL     1      -4.415  -0.177  -0.716  1.00  0.00           H  
HETATM   33  H10 UNL     1      -3.704   0.492   2.192  1.00  0.00           H  
HETATM   34  H11 UNL     1      -5.017   1.254   1.147  1.00  0.00           H  
HETATM   35  H12 UNL     1      -6.058  -0.671   1.130  1.00  0.00           H  
HETATM   36  H13 UNL     1      -3.560   1.877  -1.090  1.00  0.00           H  
HETATM   37  H14 UNL     1      -3.308   2.509   1.049  1.00  0.00           H  
HETATM   38  H15 UNL     1      -1.997   0.784  -2.293  1.00  0.00           H  
HETATM   39  H16 UNL     1      -0.671   2.413  -0.380  1.00  0.00           H  
HETATM   40  H17 UNL     1       1.600   0.653  -2.906  1.00  0.00           H  
HETATM   41  H18 UNL     1       2.963  -1.673  -2.695  1.00  0.00           H  
HETATM   42  H19 UNL     1       3.869   1.186  -1.791  1.00  0.00           H  
HETATM   43  H20 UNL     1       1.814   2.403  -2.015  1.00  0.00           H  
HETATM   44  H21 UNL     1       4.196   0.604   0.368  1.00  0.00           H  
HETATM   45  H22 UNL     1       2.588   1.789   1.247  1.00  0.00           H  
CONECT    1    2   24
CONECT    2    3   25   26
CONECT    3    4   22   27
CONECT    4    5
CONECT    5    6   18   28
CONECT    6    7
CONECT    7    8   16   29
CONECT    8    9   10   30
CONECT    9   31
CONECT   10   11
CONECT   11   12   14   32
CONECT   12   13   33   34
CONECT   13   35
CONECT   14   15   16   36
CONECT   15   37
CONECT   16   17   38
CONECT   17   39
CONECT   18   19   20   40
CONECT   19   41
CONECT   20   21   22   42
CONECT   21   43
CONECT   22   23   44
CONECT   23   45
END

HMDB0252573
     RDKit          3D
Gal-alpha1,2-Gal
 45 46  0  0  0  0  0  0  0  0999 V2000
    3.2435   -3.0925    1.3734 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1680   -1.7022    1.4425 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1025   -1.1674    0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9901   -1.6980   -0.5718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2469   -0.8577   -1.3640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4711   -0.0525   -0.5574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8863   -0.2382   -0.6877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5430   -0.8147    0.5393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -0.0212    1.6471 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8650   -1.0508    0.2234 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6159    0.0860    0.0384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3744    0.3799    1.3261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1944   -0.7357    1.5812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8688    1.2770   -0.4318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5174    2.1638    0.5986 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6317    0.9545   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    2.0961   -1.3189 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1481    0.0079   -2.1786 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0652   -0.7178   -2.9332 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8992    0.9388   -1.2664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    2.1935   -1.1492 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1418    0.3198    0.0741 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3310    0.8475    1.0750 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576   -3.4411    2.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1883   -1.4673    1.9517 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0025   -1.2473    1.9854 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0697   -1.4989   -0.4750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6136   -1.5395   -2.0067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9930   -1.0502   -1.4692 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0719   -1.8207    0.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2234   -0.4933    2.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4147   -0.1775   -0.7163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7040    0.4922    2.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0168    1.2538    1.1466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0584   -0.6712    1.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5597    1.8767   -1.0900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3077    2.5088    1.0487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9971    0.7835   -2.2928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6715    2.4133   -0.3802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6003    0.6529   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9635   -1.6728   -2.6953 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8688    1.1862   -1.7915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8144    2.4033   -2.0153 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956    0.6044    0.3682 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5881    1.7888    1.2470 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  1  0
  5 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 22  3  1  0
 16  7  1  0
  1 24  1  0
  2 25  1  0
  2 26  1  0
  3 27  1  0
  5 28  1  0
  7 29  1  0
  8 30  1  0
  9 31  1  0
 11 32  1  0
 12 33  1  0
 12 34  1  0
 13 35  1  0
 14 36  1  0
 15 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 21 43  1  0
 22 44  1  0
 23 45  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₂H₂₂O₁₁

Average Molecular Weight

342.297

Monoisotopic Molecular Weight

342.116211528

IUPAC Name

6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol

Traditional Name

sophorose

CAS Registry Number

Not Available

SMILES

OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/C12H22O11/c13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12/h3-20H,1-2H2

InChI Key

HIWPGCMGAMJNRG-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.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

O-glycosyl compounds

Alternative Parents

Substituents

O-glycosyl compound
Disaccharide
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

a small molecule (BETA-KOJIBIOSE )

Ontology

Not Available

Not Available

Not Available

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	11.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	31.7 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	174.13	30932474
DeepCCS	[M-H]-	171.772	30932474
DeepCCS	[M-2H]-	204.847	30932474
DeepCCS	[M+Na]+	180.224	30932474
AllCCS	[M+H]+	178.3	32859911
AllCCS	[M+H-H2O]+	175.4	32859911
AllCCS	[M+NH4]+	181.1	32859911
AllCCS	[M+Na]+	181.8	32859911
AllCCS	[M-H]-	175.0	32859911
AllCCS	[M+Na-2H]-	174.6	32859911
AllCCS	[M+HCOO]-	174.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Gal-alpha1,2-Gal	OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	3969.8	Standard polar	33892256
Gal-alpha1,2-Gal	OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	3505.9	Standard non polar	33892256
Gal-alpha1,2-Gal	OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O	2885.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Gal-alpha1,2-Gal,5TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2753.2	Semi standard non polar	33892256
Gal-alpha1,2-Gal,5TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2925.3	Standard non polar	33892256
Gal-alpha1,2-Gal,5TMS,isomer #36	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3615.2	Standard polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2631.4	Semi standard non polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	2962.4	Standard non polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O	3361.9	Standard polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2627.4	Semi standard non polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2932.2	Standard non polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #22	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3332.1	Standard polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2637.8	Semi standard non polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2947.9	Standard non polar	33892256
Gal-alpha1,2-Gal,6TMS,isomer #23	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3367.2	Standard polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2606.2	Semi standard non polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	2971.3	Standard non polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #1	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O	3152.2	Standard polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2606.6	Semi standard non polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	2985.2	Standard non polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #2	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO[Si](C)(C)C)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O)C1O[Si](C)(C)C	3177.4	Standard polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2603.7	Semi standard non polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	2943.6	Standard non polar	33892256
Gal-alpha1,2-Gal,7TMS,isomer #8	C[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C)OC(CO)C(O[Si](C)(C)C)C2O[Si](C)(C)C)C(O[Si](C)(C)C)C(O[Si](C)(C)C)C1O[Si](C)(C)C	3091.8	Standard polar	33892256
Gal-alpha1,2-Gal,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3573.5	Semi standard non polar	33892256
Gal-alpha1,2-Gal,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3497.0	Standard non polar	33892256
Gal-alpha1,2-Gal,3TBDMS,isomer #27	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4307.7	Standard polar	33892256
Gal-alpha1,2-Gal,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3579.7	Semi standard non polar	33892256
Gal-alpha1,2-Gal,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3505.0	Standard non polar	33892256
Gal-alpha1,2-Gal,3TBDMS,isomer #41	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4357.0	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3658.0	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3707.8	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4117.4	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3683.0	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3733.0	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #20	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO[Si](C)(C)C(C)(C)C)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4168.7	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3656.1	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	3667.3	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #36	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O	4056.3	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3696.4	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3664.1	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #46	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4094.9	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3729.9	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	3644.6	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #47	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O[Si](C)(C)C(C)(C)C)C1O	4087.1	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3712.8	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	3661.5	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #48	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O[Si](C)(C)C(C)(C)C)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O)C(O)C1O[Si](C)(C)C(C)(C)C	4084.4	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3686.9	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	3678.1	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #56	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O	4120.3	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[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	3716.8	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[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	3659.3	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #62	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[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	4111.1	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3729.7	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	3696.8	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #63	CC(C)(C)[Si](C)(C)OCC1OC(OC2C(O)OC(CO)C(O)C2O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(O)C1O[Si](C)(C)C(C)(C)C	4134.8	Standard polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3732.1	Semi standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	3617.3	Standard non polar	33892256
Gal-alpha1,2-Gal,4TBDMS,isomer #70	CC(C)(C)[Si](C)(C)OC1C(CO)OC(O)C(OC2OC(CO)C(O)C(O[Si](C)(C)C(C)(C)C)C2O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C	4066.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0irr-4596000000-388c32e947a018283b43	2018-04-09	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_1_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 6-(hydroxymethyl)-3-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxane-2,4,5-triol GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 10V, Positive-QTOF	splash10-01r6-0509000000-9c612d88a22064da00a3	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 20V, Positive-QTOF	splash10-03di-1903000000-8e08460abcf6a7c2e6d0	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 40V, Positive-QTOF	splash10-01pp-5910000000-9dda44730438088f049c	2018-04-05	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 10V, Negative-QTOF	splash10-01ox-2849000000-49d8845551049e0d3538	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 20V, Negative-QTOF	splash10-0200-2901000000-6eb6dd62ea5b168b3579	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 40V, Negative-QTOF	splash10-01r7-6900000000-3eb2b83fe1163a4300e8	2018-04-06	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 10V, Positive-QTOF	splash10-056u-0009000000-e06b1a9933b2b72700a2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 20V, Positive-QTOF	splash10-0097-3966000000-976bf9b20166faab7681	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 40V, Positive-QTOF	splash10-0673-9340000000-4f0edada756a6adcbbb1	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 10V, Negative-QTOF	splash10-0006-0029000000-37dfc25821c9959ed854	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 20V, Negative-QTOF	splash10-0a6u-9656000000-5ab069ff7819feea387f	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Gal-alpha1,2-Gal 40V, Negative-QTOF	splash10-0a4l-9310000000-8dc0a35df5aebb3aed50	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4623424

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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 ]

Showing metabocard for Gal-alpha1,2-Gal (HMDB0252573)

MOL for HMDB0252573 (Gal-alpha1,2-Gal)

3D MOL for HMDB0252573 (Gal-alpha1,2-Gal)

3D SDF for HMDB0252573 (Gal-alpha1,2-Gal)

3D-SDF for HMDB0252573 (Gal-alpha1,2-Gal)

PDB for HMDB0252573 (Gal-alpha1,2-Gal)

3D PDB for HMDB0252573 (Gal-alpha1,2-Gal)

SMILES for HMDB0252573 (Gal-alpha1,2-Gal)

INCHI for HMDB0252573 (Gal-alpha1,2-Gal)

Structure for HMDB0252573 (Gal-alpha1,2-Gal)

3D Structure for HMDB0252573 (Gal-alpha1,2-Gal)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra