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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (2) Show 2 proteins XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-13 13:21:05 UTC

Update Date

2022-03-07 02:49:20 UTC

HMDB ID

HMDB0004162

Secondary Accession Numbers

HMDB04162

Metabolite Identification

Common Name

Galactan

Description

Galactan is a beta-glucan consisting of polymerized galactose. Beta -glucans are glucose polymers found in the cell walls of plants, fungi, and bacteria and as conserved structures can be considered to be classical pathogen-associated molecular patterns. These polymers belong to a class of drugs known as biological response modifiers and have a variety of effects on the immune system, including antitumor and anti-infective activities, protecting against fungal, bacterial, viral, and protozoal infections. Both particulate and soluble beta -glucans mediate these activities by activating leukocytes and stimulating their phagocytic activity and the production of reactive oxygen intermediates, inflammatory mediators, and cytokines. Despite the wealth of knowledge regarding the effects of beta-glucans and their obvious therapeutic potential, the molecular mechanisms that underlie these responses are not well understood. A number of receptors are thought to play a role in mediating these responses, including murine Dectin-1, which we recently identified as a beta-glucan receptor. Dectin-1 is a C-type lectin receptor that mediates the production of reactive oxygen species and inflammatory cytokines. Galactan is found in hemicellulose and can be converted to galactose by hydrolysis. (PMID: 11567029 , 11567029 , 16880608 ). Galactan can be produced by bacteria, such as Bifidobacteria, Lactococcus and Methylobacterium (http://www.scielo.br/pdf/babt/v54n6/02.pdf).

Structure

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


  Mrv1652307191923422D          

 25 26  0  0  1  0            999 V2000
   14.0724  -12.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4816  -12.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2505  -12.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4781  -13.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3000  -12.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0759  -11.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261  -12.9446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3036  -13.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0654  -14.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7200  -12.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9434  -11.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133  -12.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133  -13.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7268  -14.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5420  -12.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949  -12.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0879  -13.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3366  -14.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786  -12.9409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6821  -11.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715  -14.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531  -12.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603  -11.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2773  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  8  16  17  18  19  20  21  22  23
M  SDI   1  4    9.1617  -13.7118    9.1617  -12.1694
M  SDI   1  4   17.4135  -12.1385   17.4135  -13.6809
M  SBL   1  2  26  25
M  SMT   1 n
M  END

HMDB0004162
     RDKit          3D
Galactan
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.8562    0.3662    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.4790    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.1004   -0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4360    0.8968   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.1529   -1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7076    2.0158   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.4254    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.0428   -1.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1351   -0.0424   -0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.0902   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7410    1.1065   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.1485    0.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7146    1.0043    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    1.0524    2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.1725    0.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9080   -0.4455    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.2538    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.8963   -0.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1373   -2.0407   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.3030   -0.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8126   -2.2803   -1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.3466   -1.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1291   -2.4002   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.2345   -0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7945   -2.4298   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.6855    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.8480   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350    0.9042    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5043   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    1.8150   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.2594   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.9916   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    1.6820    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0881   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.1178   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.1618    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.8781    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.1096    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.2465    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.6724   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -0.7474    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    0.8337    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -0.5976    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.4693   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -2.3480   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.8103    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -2.8279   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.6515   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.2896    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.2233    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.3984    0.3398 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  6
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
M  END


  Mrv1652307191923422D          

 25 26  0  0  1  0            999 V2000
   14.0724  -12.8987    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.4816  -12.1897    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.2505  -12.8987    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4781  -13.6183    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.3000  -12.1931    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0759  -11.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3261  -12.9446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.3036  -13.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.0654  -14.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7200  -12.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.9434  -11.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133  -12.2318    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9133  -13.6571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.7268  -14.2358    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.5420  -12.9093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0949  -12.2285    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.0879  -13.6571    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3366  -14.3273    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6786  -12.9409    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.6821  -11.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6715  -14.3698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8531  -12.9409    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5603  -11.4981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4832  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2773  -12.9252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  1  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  1  0  0  0
  7  3  1  1  0  0  0
  4  8  1  0  0  0  0
  4  9  1  1  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  6  0  0  0
 10 15  1  1  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  6  0  0  0
 16 19  1  0  0  0  0
 16 20  1  1  0  0  0
 17 21  1  1  0  0  0
 19 22  1  1  0  0  0
 20 23  1  0  0  0  0
  8 10  1  0  0  0  0
 17 19  1  0  0  0  0
 24 22  1  0  0  0  0
 25 15  1  0  0  0  0
M  STY  1   1 SRU
M  SCN  1   1 HT 
M  SAL   1 15   1   2   3   4   5   6   7   8   9  10  11  12  13  14  15
M  SAL   1  8  16  17  18  19  20  21  22  23
M  SDI   1  4    9.1617  -13.7118    9.1617  -12.1694
M  SDI   1  4   17.4135  -12.1385   17.4135  -13.6809
M  SBL   1  2  26  25
M  SMT   1 n
M  END
> <DATABASE_ID>
HMDB0004162

> <DATABASE_NAME>
hmdb

> <SMILES>
CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14+/m1/s1

> <INCHI_KEY>
PTHCMJGKKRQCBF-ICIGWGHZSA-N

> <FORMULA>
(C12H20O11)nC2H6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <ALOGPS_LOGP>
-2.41

> <ALOGPS_LOGS>
-0.04

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.39e+02 g/l

$$$$

HMDB0004162
     RDKit          3D
Galactan
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.8562    0.3662    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.4790    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.1004   -0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4360    0.8968   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.1529   -1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7076    2.0158   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.4254    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.0428   -1.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1351   -0.0424   -0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.0902   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7410    1.1065   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.1485    0.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7146    1.0043    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    1.0524    2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.1725    0.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9080   -0.4455    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.2538    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.8963   -0.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1373   -2.0407   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.3030   -0.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8126   -2.2803   -1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.3466   -1.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1291   -2.4002   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.2345   -0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7945   -2.4298   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.6855    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.8480   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350    0.9042    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5043   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    1.8150   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.2594   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.9916   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    1.6820    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0881   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.1178   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.1618    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.8781    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.1096    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.2465    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.6724   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -0.7474    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    0.8337    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -0.5976    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.4693   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -2.3480   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.8103    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -2.8279   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.6515   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.2896    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.2233    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.3984    0.3398 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  6
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
M  END

HEADER    PROTEIN                                 19-JUL-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUL-19         0                                  
HETATM    1  C     n     1      26.268 -24.078   0.000  0.00  0.00           C+0
HETATM    2  C     n     1      27.032 -22.754   0.000  0.00  0.00           C+0
HETATM    3  O     n     1      24.734 -24.078   0.000  0.00  0.00           O+0
HETATM    4  C     n     1      27.026 -25.421   0.000  0.00  0.00           C+0
HETATM    5  O     n     1      28.560 -22.760   0.000  0.00  0.00           O+0
HETATM    6  C     n     1      26.275 -21.430   0.000  0.00  0.00           C+0
HETATM    7  C     n     1      23.009 -24.163   0.000  0.00  0.00           C+0
HETATM    8  C     n     1      28.567 -25.428   0.000  0.00  0.00           C+0
HETATM    9  O     n     1      26.255 -26.744   0.000  0.00  0.00           O+0
HETATM   10  C     n     1      29.344 -24.091   0.000  0.00  0.00           C+0
HETATM   11  O     n     1      24.161 -21.456   0.000  0.00  0.00           O+0
HETATM   12  O     n     1      22.238 -22.833   0.000  0.00  0.00           O+0
HETATM   13  C     n     1      22.238 -25.493   0.000  0.00  0.00           C+0
HETATM   14  O     n     1      29.357 -26.573   0.000  0.00  0.00           O+0
HETATM   15  O     n     1      30.878 -24.097   0.000  0.00  0.00           O+0
HETATM   16  C     n     1      20.710 -22.827   0.000  0.00  0.00           C+0
HETATM   17  C     n     1      20.697 -25.493   0.000  0.00  0.00           C+0
HETATM   18  O     n     1      23.028 -26.744   0.000  0.00  0.00           O+0
HETATM   19  C     n     1      19.933 -24.156   0.000  0.00  0.00           C+0
HETATM   20  C     n     1      19.940 -21.496   0.000  0.00  0.00           C+0
HETATM   21  O     n     1      19.920 -26.824   0.000  0.00  0.00           O+0
HETATM   22  O     n     1      18.392 -24.156   0.000  0.00  0.00           O+0
HETATM   23  O     n     1      17.846 -21.463   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      15.835 -24.127   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      34.118 -24.127   0.000  0.00  0.00           C+0
CONECT    1    2    3    4                                                  
CONECT    2    1    5    6                                                  
CONECT    3    1    7                                                       
CONECT    4    1    8    9                                                  
CONECT    5    2   10                                                       
CONECT    6    2   11                                                       
CONECT    7    3   12   13                                                  
CONECT    8    4   14   10                                                  
CONECT    9    4                                                            
CONECT   10    5   15    8                                                  
CONECT   11    6                                                            
CONECT   12    7   16                                                       
CONECT   13    7   17   18                                                  
CONECT   14    8                                                            
CONECT   15   10   25                                                       
CONECT   16   12   19   20                                                  
CONECT   17   13   21   19                                                  
CONECT   18   13                                                            
CONECT   19   16   22   17                                                  
CONECT   20   16   23                                                       
CONECT   21   17                                                            
CONECT   22   19   24                                                       
CONECT   23   20                                                            
CONECT   24   22                                                            
CONECT   25   15                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0004162
HETATM    1  C1  UNL     1       5.856   0.366   0.718  1.00  0.00           C  
HETATM    2  O1  UNL     1       4.485   0.479   0.657  1.00  0.00           O  
HETATM    3  C2  UNL     1       3.945  -0.100  -0.506  1.00  0.00           C  
HETATM    4  O2  UNL     1       3.436   0.897  -1.278  1.00  0.00           O  
HETATM    5  C3  UNL     1       2.101   1.153  -1.226  1.00  0.00           C  
HETATM    6  C4  UNL     1       1.708   2.016  -0.034  1.00  0.00           C  
HETATM    7  O3  UNL     1       2.033   1.425   1.185  1.00  0.00           O  
HETATM    8  C5  UNL     1       1.204  -0.043  -1.365  1.00  0.00           C  
HETATM    9  O4  UNL     1       0.135  -0.042  -0.477  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.100  -0.090  -1.089  1.00  0.00           C  
HETATM   11  O5  UNL     1      -1.741   1.107  -0.852  1.00  0.00           O  
HETATM   12  C7  UNL     1      -2.524   1.148   0.265  1.00  0.00           C  
HETATM   13  C8  UNL     1      -1.715   1.004   1.555  1.00  0.00           C  
HETATM   14  O6  UNL     1      -2.552   1.052   2.649  1.00  0.00           O  
HETATM   15  C9  UNL     1      -3.677   0.172   0.230  1.00  0.00           C  
HETATM   16  O7  UNL     1      -3.908  -0.445   1.431  1.00  0.00           O  
HETATM   17  C10 UNL     1      -5.218  -0.254   1.856  1.00  0.00           C  
HETATM   18  C11 UNL     1      -3.395  -0.896  -0.800  1.00  0.00           C  
HETATM   19  O8  UNL     1      -4.137  -2.041  -0.639  1.00  0.00           O  
HETATM   20  C12 UNL     1      -1.916  -1.303  -0.779  1.00  0.00           C  
HETATM   21  O9  UNL     1      -1.813  -2.280  -1.798  1.00  0.00           O  
HETATM   22  C13 UNL     1       1.955  -1.347  -1.204  1.00  0.00           C  
HETATM   23  O10 UNL     1       1.129  -2.400  -0.841  1.00  0.00           O  
HETATM   24  C14 UNL     1       3.046  -1.234  -0.190  1.00  0.00           C  
HETATM   25  O11 UNL     1       3.795  -2.430  -0.263  1.00  0.00           O  
HETATM   26  H1  UNL     1       6.221  -0.686   0.713  1.00  0.00           H  
HETATM   27  H2  UNL     1       6.370   0.848  -0.164  1.00  0.00           H  
HETATM   28  H3  UNL     1       6.235   0.904   1.609  1.00  0.00           H  
HETATM   29  H4  UNL     1       4.838  -0.504  -1.070  1.00  0.00           H  
HETATM   30  H5  UNL     1       1.879   1.815  -2.119  1.00  0.00           H  
HETATM   31  H6  UNL     1       0.626   2.259  -0.063  1.00  0.00           H  
HETATM   32  H7  UNL     1       2.243   2.992  -0.054  1.00  0.00           H  
HETATM   33  H8  UNL     1       1.378   1.682   1.867  1.00  0.00           H  
HETATM   34  H9  UNL     1       0.760  -0.088  -2.402  1.00  0.00           H  
HETATM   35  H10 UNL     1      -0.905  -0.118  -2.203  1.00  0.00           H  
HETATM   36  H11 UNL     1      -2.978   2.162   0.318  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.034   1.878   1.626  1.00  0.00           H  
HETATM   38  H13 UNL     1      -1.066   0.110   1.535  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.439   0.246   3.193  1.00  0.00           H  
HETATM   40  H15 UNL     1      -4.616   0.672  -0.092  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.417  -0.747   2.824  1.00  0.00           H  
HETATM   42  H17 UNL     1      -5.441   0.834   2.023  1.00  0.00           H  
HETATM   43  H18 UNL     1      -5.956  -0.598   1.094  1.00  0.00           H  
HETATM   44  H19 UNL     1      -3.574  -0.469  -1.819  1.00  0.00           H  
HETATM   45  H20 UNL     1      -4.568  -2.348  -1.462  1.00  0.00           H  
HETATM   46  H21 UNL     1      -1.651  -1.810   0.155  1.00  0.00           H  
HETATM   47  H22 UNL     1      -2.621  -2.828  -1.854  1.00  0.00           H  
HETATM   48  H23 UNL     1       2.435  -1.651  -2.179  1.00  0.00           H  
HETATM   49  H24 UNL     1       0.915  -2.290   0.128  1.00  0.00           H  
HETATM   50  H25 UNL     1       2.656  -1.223   0.854  1.00  0.00           H  
HETATM   51  H26 UNL     1       4.578  -2.398   0.340  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3
CONECT    3    4   24   29
CONECT    4    5
CONECT    5    6    8   30
CONECT    6    7   31   32
CONECT    7   33
CONECT    8    9   22   34
CONECT    9   10
CONECT   10   11   20   35
CONECT   11   12
CONECT   12   13   15   36
CONECT   13   14   37   38
CONECT   14   39
CONECT   15   16   18   40
CONECT   16   17
CONECT   17   41   42   43
CONECT   18   19   20   44
CONECT   19   45
CONECT   20   21   46
CONECT   21   47
CONECT   22   23   24   48
CONECT   23   49
CONECT   24   25   50
CONECT   25   51
END

HMDB0004162
     RDKit          3D
Galactan
 51 52  0  0  0  0  0  0  0  0999 V2000
    5.8562    0.3662    0.7176 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4849    0.4790    0.6566 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9450   -0.1004   -0.5062 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.4360    0.8968   -1.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1013    1.1529   -1.2258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7076    2.0158   -0.0344 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.4254    1.1851 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2036   -0.0428   -1.3651 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1351   -0.0424   -0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1003   -0.0902   -1.0888 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7410    1.1065   -0.8524 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5242    1.1485    0.2651 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7146    1.0043    1.5547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5525    1.0524    2.6486 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6775    0.1725    0.2297 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.9080   -0.4455    1.4311 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2182   -0.2538    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3952   -0.8963   -0.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1373   -2.0407   -0.6387 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9158   -1.3030   -0.7790 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8126   -2.2803   -1.7984 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9555   -1.3466   -1.2037 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1291   -2.4002   -0.8408 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0463   -1.2345   -0.1901 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7945   -2.4298   -0.2632 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2206   -0.6855    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3695    0.8480   -0.1645 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2350    0.9042    1.6093 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.5043   -1.0700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8786    1.8150   -2.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6259    2.2594   -0.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2430    2.9916   -0.0544 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3783    1.6820    1.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7604   -0.0881   -2.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9047   -0.1178   -2.2025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9778    2.1618    0.3181 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0339    1.8781    1.6258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0657    0.1096    1.5346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4388    0.2465    3.1929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6165    0.6724   -0.0919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4168   -0.7474    2.8241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4412    0.8337    2.0229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9559   -0.5976    1.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5736   -0.4693   -1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5678   -2.3480   -1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6515   -1.8103    0.1547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6213   -2.8279   -1.8537 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4352   -1.6515   -2.1786 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9147   -2.2896    0.1277 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6561   -1.2233    0.8535 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5785   -2.3984    0.3398 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
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 12 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
  8 22  1  0
 22 23  1  0
 22 24  1  0
 24 25  1  0
 24  3  1  0
 20 10  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  6
  5 30  1  6
  6 31  1  0
  6 32  1  0
  7 33  1  0
  8 34  1  6
 10 35  1  6
 12 36  1  1
 13 37  1  0
 13 38  1  0
 14 39  1  0
 15 40  1  6
 17 41  1  0
 17 42  1  0
 17 43  1  0
 18 44  1  6
 19 45  1  0
 20 46  1  1
 21 47  1  0
 22 48  1  6
 23 49  1  0
 24 50  1  1
 25 51  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

(C₁₂H₂₀O₁₁)nC₂H₆

Average Molecular Weight

Not Available

Monoisotopic Molecular Weight

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

39300-87-3

SMILES

CO[C@@H]1O[C@H](CO)[C@H](O[C@@H]2O[C@H](CO)[C@H](OC)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C14H26O11/c1-21-11-5(3-15)24-14(10(20)7(11)17)25-12-6(4-16)23-13(22-2)9(19)8(12)18/h5-20H,3-4H2,1-2H3/t5-,6-,7-,8-,9-,10-,11+,12+,13-,14+/m1/s1

InChI Key

PTHCMJGKKRQCBF-ICIGWGHZSA-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
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Not Available

Exogenous (HMDB: HMDB0004162)

Food

Fruit

Citrus

Sweet orange (FooDB: FOOD00057)

Coffee and coffee product

Coffee

Arabica coffee (FooDB: FOOD00059)

Nut

Common hazelnut (FooDB: FOOD00062)

Process

Naturally occurring process

Biological process

Biochemical pathway

Disease pathway

Galactosemia (PathBank: SMP0120479)

Metabolic pathway

Galactose Metabolism (PathBank: SMP0087225)

Role

Not Available

Physical Properties

State

Solid

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	-2.4	ALOGPS
logS	-0.04	ALOGPS
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.332	30932474
DeepCCS	[M-H]-	177.309	30932474
DeepCCS	[M-2H]-	210.764	30932474
DeepCCS	[M+Na]+	185.205	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.	1.75 minutes	32390414
Predicted by Siyang on May 30, 2022	9.9223 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	7.74 minutes	32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid	264.2 seconds	40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1124.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	218.6 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	61.2 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	179.6 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	51.3 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	288.3 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	289.2 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	688.0 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	622.1 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	94.2 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	906.5 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	222.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	227.3 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	491.2 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	363.1 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	242.1 seconds	40023050

Predicted Kovats Retention Indices

Not Available

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Galactan GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3329000000-2b7bd69033e8a4fea64a	2017-11-06	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactan Quattro_QQQ 10V, Positive-QTOF (Annotated)	splash10-00di-0009000000-622a9ee87e03229ca3a1	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactan Quattro_QQQ 25V, Positive-QTOF (Annotated)	splash10-00kf-2595000000-b946c2ed9bf4a89bde21	2012-07-25	HMDB team, MONA	View Spectrum
Experimental LC-MS/MS	LC-MS/MS Spectrum - Galactan Quattro_QQQ 40V, Positive-QTOF (Annotated)	splash10-0ik9-2900000000-e1be501a9ca553503d2d	2012-07-25	HMDB team, MONA	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 10V, Positive-QTOF	splash10-0fi1-0907000000-f53409baaccf2c283452	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 20V, Positive-QTOF	splash10-004j-0901000000-c35685818fdd351d012f	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 40V, Positive-QTOF	splash10-004j-3900000000-5d3982d1bb24102880b8	2019-02-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 10V, Negative-QTOF	splash10-014l-0619000000-ee637f461d7c96fadf3e	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 20V, Negative-QTOF	splash10-002f-2902000000-5683d5f6382d37900c3c	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 40V, Negative-QTOF	splash10-01ox-6900000000-db49a499d8280d28c64f	2019-02-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 10V, Positive-QTOF	splash10-00di-0609000000-0dcb8fef7c013777f12e	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 20V, Positive-QTOF	splash10-004j-1900000000-3ea35321e04f2cba1d3a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 40V, Positive-QTOF	splash10-0bvj-9710000000-bb5f9bcfdec86cf6b78a	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 10V, Negative-QTOF	splash10-014i-0209000000-59d4bec3247cdead5672	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 20V, Negative-QTOF	splash10-016r-4948000000-7a4b110014b05330fed4	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactan 40V, Negative-QTOF	splash10-0596-9310000000-b79abc5ca8f54ee5ef9c	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Name	SMPDB/PathBank	KEGG
Galactose Metabolism

Normal Concentrations

Not Available

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

FDB005116

KNApSAcK ID

Not Available

Chemspider ID

57487263

KEGG Compound ID

C05796

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Galactan

METLIN ID

7023

PubChem Compound

53477780

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)

Download (PDF)

General References

Vierbuchen M, Bohmer G, Uhlenbruck G, Fischer R: Immuno- and histochemical studies on galactan and human blood group-related receptors in the bovine lung. Immunobiology. 1986 Aug;172(1-2):11-20. [PubMed:3095224 ]
Uhlenbruck G, Karduck D, Haupt H, Schwick HG: C-reactive protein (CRP), 9.5 salpha1-glycoprotein and C1q: serum proteins with lectin properties? Z Immunitatsforsch Immunobiol. 1979 Feb;155(3):262-6. [PubMed:425611 ]
Willment JA, Gordon S, Brown GD: Characterization of the human beta -glucan receptor and its alternatively spliced isoforms. J Biol Chem. 2001 Nov 23;276(47):43818-23. Epub 2001 Sep 20. [PubMed:11567029 ]
Kato Y, Adachi Y, Ohno N: Contribution of N-linked oligosaccharides to the expression and functions of beta-glucan receptor, Dectin-1. Biol Pharm Bull. 2006 Aug;29(8):1580-6. [PubMed:16880608 ]

Enzymes

Enzyme Details

1. Lactase-phlorizin hydrolase

General function:: Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:: LPH splits lactose in the small intestine.
Gene Name:: LCT
Uniprot ID:: P09848
Molecular weight:: 218584.77

Enzyme Details

2. Beta-galactosidase

General function:: Involved in hydrolase activity, hydrolyzing O-glycosyl compounds
Specific function:: Cleaves beta-linked terminal galactosyl residues from gangliosides, glycoproteins, and glycosaminoglycans. Isoform 2 has no beta-galactosidase catalytic activity, but plays functional roles in the formation of extracellular elastic fibers (elastogenesis) and in the development of connective tissue. Seems to be identical to the elastin-binding protein (EBP), a major component of the non-integrin cell surface receptor expressed on fibroblasts, smooth muscle cells, chondroblasts, leukocytes, and certain cancer cell types. In elastin producing cells, associates with tropoelastin intracellularly and functions as a recycling molecular chaperone which facilitates the secretions of tropoelastin and its assembly into elastic fibers.
Gene Name:: GLB1
Uniprot ID:: P16278
Molecular weight:: Not Available

Showing metabocard for Galactan (HMDB0004162)

MOL for HMDB0004162 (Galactan)

3D MOL for HMDB0004162 (Galactan)

3D SDF for HMDB0004162 (Galactan)

3D-SDF for HMDB0004162 (Galactan)

PDB for HMDB0004162 (Galactan)

3D PDB for HMDB0004162 (Galactan)

SMILES for HMDB0004162 (Galactan)

INCHI for HMDB0004162 (Galactan)

Structure for HMDB0004162 (Galactan)

3D Structure for HMDB0004162 (Galactan)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes