Showing metabocard for Galactan (MMDBc0000250)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-27 23:41:20 UTC
Update Date2024-04-30 19:31:39 UTC
Metabolite IDMMDBc0000250
Metabolite Identification
Common NameGalactan
DescriptionGalactan 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
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f92369d1410>


  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
Download

3D MOL for #<Metabolite:0x00007f92369d1410>

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
Download

3D SDF for #<Metabolite:0x00007f92369d1410>


  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

$$$$
Download

3D-SDF for #<Metabolite:0x00007f92369d1410>

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
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PDB for #<Metabolite:0x00007f92369d1410>

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
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3D PDB for #<Metabolite:0x00007f92369d1410>

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
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SMILES for #<Metabolite:0x00007f92369d1410>

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
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INCHI for #<Metabolite:0x00007f92369d1410>

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
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SynonymsNot Available
Molecular Formula(C12H20O11)nC2H6
Average MassNot Available
Monoisotopic MassNot Available
IUPAC NameNot Available
Traditional NameNot Available
CAS Registry Number39300-87-3
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 KeyPTHCMJGKKRQCBF-ICIGWGHZSA-N