MiMeDB: Showing metabocard for Galactan (MMDBc0000250)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-27 23:41:20 UTC

Update Date

2024-04-30 19:31:39 UTC

Metabolite ID

MMDBc0000250

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>
MMDBc0000250

> <DATABASE_NAME>
MIME

> <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

Synonyms

Not Available

Molecular Formula

(C₁₂H₂₀O₁₁)nC₂H₆

Average Mass

Not Available

Monoisotopic Mass

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

Functional Ontology

Physical Properties

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0k9i-3329000000-2b7bd69033e8a4fea64a	2017-11-06	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00di-0009000000-622a9ee87e03229ca3a1	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-00kf-2595000000-b946c2ed9bf4a89bde21	2012-07-25	View Spectrum
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0ik9-2900000000-e1be501a9ca553503d2d	2012-07-25	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0fi1-0907000000-f53409baaccf2c283452	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-0901000000-c35685818fdd351d012f	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004j-3900000000-5d3982d1bb24102880b8	2019-02-22	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014l-0619000000-ee637f461d7c96fadf3e	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-002f-2902000000-5683d5f6382d37900c3c	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-6900000000-db49a499d8280d28c64f	2019-02-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0609000000-0dcb8fef7c013777f12e	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004j-1900000000-3ea35321e04f2cba1d3a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0bvj-9710000000-bb5f9bcfdec86cf6b78a	2021-09-23	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-014i-0209000000-59d4bec3247cdead5672	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-4948000000-7a4b110014b05330fed4	2021-09-24	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0596-9310000000-b79abc5ca8f54ee5ef9c	2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)		2021-09-24	View Spectrum

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for Galactan (MMDBc0000250)

MOL for #<Metabolite:0x00007fd5c69c3918>

3D MOL for #<Metabolite:0x00007fd5c69c3918>

3D SDF for #<Metabolite:0x00007fd5c69c3918>

3D-SDF for #<Metabolite:0x00007fd5c69c3918>

PDB for #<Metabolite:0x00007fd5c69c3918>

3D PDB for #<Metabolite:0x00007fd5c69c3918>

SMILES for #<Metabolite:0x00007fd5c69c3918>

INCHI for #<Metabolite:0x00007fd5c69c3918>

Structure for #<Metabolite:0x00007fd5c69c3918>

3D Structure for #<Metabolite:0x00007fd5c69c3918>