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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 10:30:03 UTC

Update Date

2021-09-26 23:05:15 UTC

HMDB ID

HMDB0252576

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Galactoarabinan

Description

4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds. 4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Galactoarabinan is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Galactoarabinan is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1572004251600072D          

 34 36  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  1  0  0  0  0
 17 13  1  0  0  0  0
 17 15  1  0  0  0  0
 18 11  1  0  0  0  0
 18 12  1  0  0  0  0
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 20 15  1  0  0  0  0
 21  4  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29  3  1  0  0  0  0
 29 17  1  0  0  0  0
 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31  6  1  0  0  0  0
 31 19  1  0  0  0  0
 32  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 33 20  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END

HMDB0252576
     RDKit          3D
Galactoarabinan
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.1891    3.8831    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    2.5881    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.6374   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.8106    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459    0.0713   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.1533    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.9150    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7290   -0.6542    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.1508    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.8248    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.5575   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.1169   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -0.5041    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.1195   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.3303   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.2282    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    0.3647   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188   -0.2220   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    1.7153   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    2.2942   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    3.6832   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    4.4659   -1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    1.6071   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.1511   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.5116   -3.0664   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9299   -0.2240   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3203    1.4428    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676    0.5021   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   -0.8690    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.3485    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.7146    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.3096    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    0.9548    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.4210    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.9312   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.0140   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -1.4003   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -0.4358    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5730    3.5286   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    4.1574   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    4.6901   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9291   -3.3555    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.6381    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7231   -6.0515    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5928    1.2977   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -1.1243   -1.4780 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
  4  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
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 13 14  1  0
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 16 17  1  0
 16 18  1  0
 18 19  1  0
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 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 13 26  1  0
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 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33  3  1  0
 31 11  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
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  5 40  1  0
  6 41  1  0
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  8 43  1  0
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 10 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  1  0
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 21 55  1  0
 22 56  1  0
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 23 58  1  0
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 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
M  END


  Mrv1572004251600072D          

 34 36  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8579   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  0  0  0  0
  8  5  1  0  0  0  0
  9  4  1  0  0  0  0
 10  6  1  0  0  0  0
 11  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13 10  1  0  0  0  0
 16  8  1  0  0  0  0
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 21  4  1  0  0  0  0
 22  8  1  0  0  0  0
 23 11  1  0  0  0  0
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 25 13  1  0  0  0  0
 26 14  1  0  0  0  0
 27 15  1  0  0  0  0
 28  2  1  0  0  0  0
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 29  3  1  0  0  0  0
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 30  5  1  0  0  0  0
 30 19  1  0  0  0  0
 31  6  1  0  0  0  0
 31 19  1  0  0  0  0
 32  7  1  0  0  0  0
 32  9  1  0  0  0  0
 33 10  1  0  0  0  0
 33 20  1  0  0  0  0
 34 18  1  0  0  0  0
 34 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0252576

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3

> <INCHI_KEY>
SATHPVQTSSUFFW-UHFFFAOYSA-N

> <FORMULA>
C20H36O14

> <MOLECULAR_WEIGHT>
500.494

> <EXACT_MASS>
500.210505839

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
49.933088355381784

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

> <ALOGPS_LOGP>
-2.19

> <JCHEM_LOGP>
-3.776823593666668

> <ALOGPS_LOGS>
-0.53

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.397679459301774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.934309979180341

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9788217881334687

> <JCHEM_POLAR_SURFACE_AREA>
206.21999999999994

> <JCHEM_REFRACTIVITY>
107.67879999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.48e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0252576
     RDKit          3D
Galactoarabinan
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.1891    3.8831    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    2.5881    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.6374   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.8106    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459    0.0713   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.1533    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.9150    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.0243    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.6542    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.1508    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.8248    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.5575   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.1169   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -0.5041    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.1195   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.3303   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.2282    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    0.3647   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188   -0.2220   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    1.7153   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    2.2942   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    3.6832   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    4.4659   -1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    1.6071   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.1511   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -2.6119   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -3.0664   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.9869    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -4.3465    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -4.9839    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -2.2918    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -2.7565    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.7215   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.2240   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    4.0367   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    4.1492    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    4.5656    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040    2.1325   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203    1.4428    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676    0.5021   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   -0.8690    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.3485    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.7146    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.3096    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    0.9548    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.4210    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.9312   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.0140   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -1.4003   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -0.4358    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.0828   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -0.4047   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -1.1966   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.4294   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.5231    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    3.5286   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    4.1574   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    4.6901   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.7176    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    2.8938   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -3.0667   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -3.3555    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.6381    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -4.5962    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -5.0289    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -6.0515    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.4873    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -3.4570   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    1.2977   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -1.1243   -1.4780 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
  4  6  1  0
  6  7  1  0
  7  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33  3  1  0
 31 11  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
M  END

HEADER    PROTEIN                                 25-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-16         0                                  
HETATM    1  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.335 -13.860   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -4.001  -0.770   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.000  -9.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -2.667 -13.860   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0      -6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.335 -12.320   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      -4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0      -1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      -0.000 -12.320   0.000  0.00  0.00           O+0
CONECT    1    7                                                            
CONECT    2   28                                                            
CONECT    3   29                                                            
CONECT    4    9   21                                                       
CONECT    5    8   30                                                       
CONECT    6   10   31                                                       
CONECT    7    1   11   32                                                  
CONECT    8    5   16   22                                                  
CONECT    9    4   12   32                                                  
CONECT   10    6   13   33                                                  
CONECT   11    7   18   23                                                  
CONECT   12    9   18   24                                                  
CONECT   13   10   17   25                                                  
CONECT   14   16   19   26                                                  
CONECT   15   17   20   27                                                  
CONECT   16    8   14   28                                                  
CONECT   17   13   15   29                                                  
CONECT   18   11   12   34                                                  
CONECT   19   14   30   31                                                  
CONECT   20   15   33   34                                                  
CONECT   21    4                                                            
CONECT   22    8                                                            
CONECT   23   11                                                            
CONECT   24   12                                                            
CONECT   25   13                                                            
CONECT   26   14                                                            
CONECT   27   15                                                            
CONECT   28    2   16                                                       
CONECT   29    3   17                                                       
CONECT   30    5   19                                                       
CONECT   31    6   19                                                       
CONECT   32    7    9                                                       
CONECT   33   10   20                                                       
CONECT   34   18   20                                                       
MASTER        0    0    0    0    0    0    0    0   34    0   72    0
END

COMPND    HMDB0252576
HETATM    1  C1  UNL     1      -5.189   3.883   0.042  1.00  0.00           C  
HETATM    2  O1  UNL     1      -4.981   2.588   0.512  1.00  0.00           O  
HETATM    3  C2  UNL     1      -5.526   1.637  -0.365  1.00  0.00           C  
HETATM    4  C3  UNL     1      -6.576   0.811   0.319  1.00  0.00           C  
HETATM    5  O2  UNL     1      -7.246   0.071  -0.652  1.00  0.00           O  
HETATM    6  C4  UNL     1      -6.005  -0.153   1.329  1.00  0.00           C  
HETATM    7  O3  UNL     1      -4.970  -0.915   0.785  1.00  0.00           O  
HETATM    8  C5  UNL     1      -3.945  -0.024   0.468  1.00  0.00           C  
HETATM    9  O4  UNL     1      -2.729  -0.654   0.300  1.00  0.00           O  
HETATM   10  C6  UNL     1      -1.833  -0.151   1.225  1.00  0.00           C  
HETATM   11  C7  UNL     1      -0.480  -0.825   1.067  1.00  0.00           C  
HETATM   12  O5  UNL     1      -0.040  -0.557  -0.228  1.00  0.00           O  
HETATM   13  C8  UNL     1       1.213  -1.117  -0.474  1.00  0.00           C  
HETATM   14  O6  UNL     1       2.211  -0.504   0.268  1.00  0.00           O  
HETATM   15  C9  UNL     1       3.090   0.120  -0.571  1.00  0.00           C  
HETATM   16  C10 UNL     1       4.534  -0.330  -0.402  1.00  0.00           C  
HETATM   17  O7  UNL     1       5.061   0.228   0.764  1.00  0.00           O  
HETATM   18  C11 UNL     1       5.250   0.365  -1.568  1.00  0.00           C  
HETATM   19  C12 UNL     1       6.619  -0.222  -1.711  1.00  0.00           C  
HETATM   20  O8  UNL     1       5.234   1.715  -1.460  1.00  0.00           O  
HETATM   21  C13 UNL     1       4.358   2.294  -0.613  1.00  0.00           C  
HETATM   22  C14 UNL     1       4.010   3.683  -1.171  1.00  0.00           C  
HETATM   23  O9  UNL     1       5.161   4.466  -1.273  1.00  0.00           O  
HETATM   24  C15 UNL     1       3.109   1.607  -0.281  1.00  0.00           C  
HETATM   25  O10 UNL     1       2.021   2.151  -1.001  1.00  0.00           O  
HETATM   26  C16 UNL     1       1.211  -2.612  -0.253  1.00  0.00           C  
HETATM   27  O11 UNL     1       2.512  -3.066  -0.445  1.00  0.00           O  
HETATM   28  C17 UNL     1       0.659  -2.987   1.097  1.00  0.00           C  
HETATM   29  O12 UNL     1       0.429  -4.347   1.144  1.00  0.00           O  
HETATM   30  C18 UNL     1       1.088  -4.984   2.178  1.00  0.00           C  
HETATM   31  C19 UNL     1      -0.672  -2.292   1.279  1.00  0.00           C  
HETATM   32  O13 UNL     1      -1.620  -2.756   0.360  1.00  0.00           O  
HETATM   33  C20 UNL     1      -4.394   0.721  -0.779  1.00  0.00           C  
HETATM   34  O14 UNL     1      -4.930  -0.224  -1.682  1.00  0.00           O  
HETATM   35  H1  UNL     1      -4.716   4.037  -0.960  1.00  0.00           H  
HETATM   36  H2  UNL     1      -6.256   4.149   0.052  1.00  0.00           H  
HETATM   37  H3  UNL     1      -4.670   4.566   0.745  1.00  0.00           H  
HETATM   38  H4  UNL     1      -6.004   2.133  -1.240  1.00  0.00           H  
HETATM   39  H5  UNL     1      -7.320   1.443   0.851  1.00  0.00           H  
HETATM   40  H6  UNL     1      -7.168   0.502  -1.548  1.00  0.00           H  
HETATM   41  H7  UNL     1      -6.816  -0.869   1.600  1.00  0.00           H  
HETATM   42  H8  UNL     1      -5.686   0.348   2.264  1.00  0.00           H  
HETATM   43  H9  UNL     1      -3.904   0.715   1.287  1.00  0.00           H  
HETATM   44  H10 UNL     1      -2.174  -0.310   2.262  1.00  0.00           H  
HETATM   45  H11 UNL     1      -1.687   0.955   1.117  1.00  0.00           H  
HETATM   46  H12 UNL     1       0.217  -0.421   1.830  1.00  0.00           H  
HETATM   47  H13 UNL     1       1.417  -0.931  -1.546  1.00  0.00           H  
HETATM   48  H14 UNL     1       2.808  -0.014  -1.637  1.00  0.00           H  
HETATM   49  H15 UNL     1       4.687  -1.400  -0.477  1.00  0.00           H  
HETATM   50  H16 UNL     1       5.499  -0.436   1.340  1.00  0.00           H  
HETATM   51  H17 UNL     1       4.670   0.083  -2.489  1.00  0.00           H  
HETATM   52  H18 UNL     1       7.127  -0.405  -0.743  1.00  0.00           H  
HETATM   53  H19 UNL     1       6.512  -1.197  -2.260  1.00  0.00           H  
HETATM   54  H20 UNL     1       7.216   0.429  -2.359  1.00  0.00           H  
HETATM   55  H21 UNL     1       4.908   2.523   0.349  1.00  0.00           H  
HETATM   56  H22 UNL     1       3.573   3.529  -2.178  1.00  0.00           H  
HETATM   57  H23 UNL     1       3.231   4.157  -0.539  1.00  0.00           H  
HETATM   58  H24 UNL     1       5.354   4.690  -2.207  1.00  0.00           H  
HETATM   59  H25 UNL     1       2.842   1.718   0.791  1.00  0.00           H  
HETATM   60  H26 UNL     1       1.597   2.894  -0.529  1.00  0.00           H  
HETATM   61  H27 UNL     1       0.581  -3.067  -1.046  1.00  0.00           H  
HETATM   62  H28 UNL     1       2.929  -3.356   0.426  1.00  0.00           H  
HETATM   63  H29 UNL     1       1.329  -2.638   1.891  1.00  0.00           H  
HETATM   64  H30 UNL     1       0.794  -4.596   3.185  1.00  0.00           H  
HETATM   65  H31 UNL     1       2.174  -5.029   2.040  1.00  0.00           H  
HETATM   66  H32 UNL     1       0.723  -6.052   2.168  1.00  0.00           H  
HETATM   67  H33 UNL     1      -1.018  -2.487   2.302  1.00  0.00           H  
HETATM   68  H34 UNL     1      -1.247  -3.457  -0.226  1.00  0.00           H  
HETATM   69  H35 UNL     1      -3.593   1.298  -1.247  1.00  0.00           H  
HETATM   70  H36 UNL     1      -4.565  -1.124  -1.478  1.00  0.00           H  
CONECT    1    2   35   36   37
CONECT    2    3
CONECT    3    4   33   38
CONECT    4    5    6   39
CONECT    5   40
CONECT    6    7   41   42
CONECT    7    8
CONECT    8    9   33   43
CONECT    9   10
CONECT   10   11   44   45
CONECT   11   12   31   46
CONECT   12   13
CONECT   13   14   26   47
CONECT   14   15
CONECT   15   16   24   48
CONECT   16   17   18   49
CONECT   17   50
CONECT   18   19   20   51
CONECT   19   52   53   54
CONECT   20   21
CONECT   21   22   24   55
CONECT   22   23   56   57
CONECT   23   58
CONECT   24   25   59
CONECT   25   60
CONECT   26   27   28   61
CONECT   27   62
CONECT   28   29   31   63
CONECT   29   30
CONECT   30   64   65   66
CONECT   31   32   67
CONECT   32   68
CONECT   33   34   69
CONECT   34   70
END

HMDB0252576
     RDKit          3D
Galactoarabinan
 70 72  0  0  0  0  0  0  0  0999 V2000
   -5.1891    3.8831    0.0419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805    2.5881    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5264    1.6374   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5761    0.8106    0.3192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2459    0.0713   -0.6521 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0052   -0.1533    1.3291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9699   -0.9150    0.7847 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9449   -0.0243    0.4684 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7290   -0.6542    0.2999 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8329   -0.1508    1.2252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4796   -0.8248    1.0670 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0396   -0.5575   -0.2279 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2134   -1.1169   -0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114   -0.5041    0.2683 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0903    0.1195   -0.5708 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5339   -0.3303   -0.4022 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605    0.2282    0.7637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2501    0.3647   -1.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6188   -0.2220   -1.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2337    1.7153   -1.4600 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3584    2.2942   -0.6132 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0103    3.6832   -1.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1610    4.4659   -1.2726 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1091    1.6071   -0.2809 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0208    2.1511   -1.0009 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2114   -2.6119   -0.2527 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5116   -3.0664   -0.4453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6594   -2.9869    1.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4291   -4.3465    1.1437 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884   -4.9839    2.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6725   -2.2918    1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6205   -2.7565    0.3600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3941    0.7215   -0.7792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9299   -0.2240   -1.6817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7160    4.0367   -0.9596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2557    4.1492    0.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6698    4.5656    0.7449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040    2.1325   -1.2399 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3203    1.4428    0.8509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1676    0.5021   -1.5477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8156   -0.8690    1.6002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6856    0.3485    2.2642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9041    0.7146    1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1744   -0.3096    2.2619 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6872    0.9548    1.1172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2169   -0.4210    1.8301 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4170   -0.9312   -1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8076   -0.0140   -1.6370 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6872   -1.4003   -0.4768 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4990   -0.4358    1.3400 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6697    0.0828   -2.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1269   -0.4047   -0.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5115   -1.1966   -2.2600 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2157    0.4294   -2.3594 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9084    2.5231    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5730    3.5286   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2314    4.1574   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3537    4.6901   -2.2068 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8418    1.7176    0.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5972    2.8938   -0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5812   -3.0667   -1.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291   -3.3555    0.4261 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3291   -2.6381    1.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7936   -4.5962    3.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1743   -5.0289    2.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7231   -6.0515    2.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0179   -2.4873    2.3017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2473   -3.4570   -0.2263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5928    1.2977   -1.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5648   -1.1243   -1.4780 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
  4  6  1  0
  6  7  1  0
  7  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
 14 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 21 24  1  0
 24 25  1  0
 13 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
 29 30  1  0
 28 31  1  0
 31 32  1  0
  8 33  1  0
 33 34  1  0
 33  3  1  0
 31 11  1  0
 24 15  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  3 38  1  0
  4 39  1  0
  5 40  1  0
  6 41  1  0
  6 42  1  0
  8 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  0
 13 47  1  0
 15 48  1  0
 16 49  1  0
 17 50  1  0
 18 51  1  0
 19 52  1  0
 19 53  1  0
 19 54  1  0
 21 55  1  0
 22 56  1  0
 22 57  1  0
 23 58  1  0
 24 59  1  0
 25 60  1  0
 26 61  1  0
 27 62  1  0
 28 63  1  0
 30 64  1  0
 30 65  1  0
 30 66  1  0
 31 67  1  0
 32 68  1  0
 33 69  1  0
 34 70  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Arabinogalactan	MeSH

Chemical Formula

C₂₀H₃₆O₁₄

Average Molecular Weight

500.494

Monoisotopic Molecular Weight

500.210505839

IUPAC Name

4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

Traditional Name

4-[(6-{[(3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]methyl}-3,5-dihydroxy-4-methoxyoxan-2-yl)oxy]-2-(hydroxymethyl)-6-methyloxane-3,5-diol

CAS Registry Number

Not Available

SMILES

COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O

InChI Identifier

InChI=1S/C20H36O14/c1-7-11(23)18(12(24)9(4-21)32-7)34-20-15(27)17(29-3)13(25)10(33-20)6-31-19-14(26)16(28-2)8(22)5-30-19/h7-27H,4-6H2,1-3H3

InChI Key

SATHPVQTSSUFFW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as oligosaccharides. These are carbohydrates made up of 3 to 10 monosaccharide units linked to each other through glycosidic bonds.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Oligosaccharides

Alternative Parents

Substituents

Oligosaccharide
O-glycosyl compound
Glycosyl compound
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

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-2.2	ALOGPS
logP	-3.8	ChemAxon
logS	-0.53	ALOGPS
pKa (Strongest Acidic)	11.93	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	206.22 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	107.68 m³·mol⁻¹	ChemAxon
Polarizability	49.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	208.239	30932474
DeepCCS	[M-H]-	205.881	30932474
DeepCCS	[M-2H]-	240.153	30932474
DeepCCS	[M+Na]+	215.47	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Galactoarabinan	COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O	3597.5	Standard polar	33892256
Galactoarabinan	COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O	3690.3	Standard non polar	33892256
Galactoarabinan	COC1C(O)COC(OCC2OC(OC3C(O)C(C)OC(CO)C3O)C(O)C(OC)C2O)C1O	3815.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Galactoarabinan,4TMS,isomer #25	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	3533.2	Semi standard non polar	33892256
Galactoarabinan,4TMS,isomer #25	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	3349.7	Standard non polar	33892256
Galactoarabinan,4TMS,isomer #25	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	4640.0	Standard polar	33892256
Galactoarabinan,4TMS,isomer #26	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3547.2	Semi standard non polar	33892256
Galactoarabinan,4TMS,isomer #26	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3339.7	Standard non polar	33892256
Galactoarabinan,4TMS,isomer #26	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4619.4	Standard polar	33892256
Galactoarabinan,5TMS,isomer #17	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	3353.7	Semi standard non polar	33892256
Galactoarabinan,5TMS,isomer #17	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	3376.0	Standard non polar	33892256
Galactoarabinan,5TMS,isomer #17	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO[Si](C)(C)C)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	4374.0	Standard polar	33892256
Galactoarabinan,5TMS,isomer #18	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3373.5	Semi standard non polar	33892256
Galactoarabinan,5TMS,isomer #18	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3365.3	Standard non polar	33892256
Galactoarabinan,5TMS,isomer #18	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO[Si](C)(C)C)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4353.6	Standard polar	33892256
Galactoarabinan,5TMS,isomer #19	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3371.3	Semi standard non polar	33892256
Galactoarabinan,5TMS,isomer #19	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3350.8	Standard non polar	33892256
Galactoarabinan,5TMS,isomer #19	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4279.5	Standard polar	33892256
Galactoarabinan,5TMS,isomer #5	COC1C(O[Si](C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	3407.0	Semi standard non polar	33892256
Galactoarabinan,5TMS,isomer #5	COC1C(O[Si](C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	3348.9	Standard non polar	33892256
Galactoarabinan,5TMS,isomer #5	COC1C(O[Si](C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O[Si](C)(C)C)C(OC)C2O)C1O[Si](C)(C)C	4332.0	Standard polar	33892256
Galactoarabinan,5TMS,isomer #6	COC1C(O[Si](C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3432.1	Semi standard non polar	33892256
Galactoarabinan,5TMS,isomer #6	COC1C(O[Si](C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	3337.8	Standard non polar	33892256
Galactoarabinan,5TMS,isomer #6	COC1C(O[Si](C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C)C(O)C(OC)C2O[Si](C)(C)C)C1O[Si](C)(C)C	4312.9	Standard polar	33892256
Galactoarabinan,2TBDMS,isomer #7	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	4162.0	Semi standard non polar	33892256
Galactoarabinan,2TBDMS,isomer #7	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	3801.6	Standard non polar	33892256
Galactoarabinan,2TBDMS,isomer #7	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	5402.2	Standard polar	33892256
Galactoarabinan,3TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	4289.1	Semi standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	3940.1	Standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #1	COC1C(O[Si](C)(C)C(C)(C)C)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	5083.1	Standard polar	33892256
Galactoarabinan,3TBDMS,isomer #16	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	4263.0	Semi standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #16	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	3981.7	Standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #16	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO[Si](C)(C)C(C)(C)C)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O)C1O	5099.7	Standard polar	33892256
Galactoarabinan,3TBDMS,isomer #17	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC)C2O)C1O	4266.9	Semi standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #17	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC)C2O)C1O	3927.7	Standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #17	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(OC)C2O)C1O	5048.5	Standard polar	33892256
Galactoarabinan,3TBDMS,isomer #18	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O[Si](C)(C)C(C)(C)C)C1O	4284.8	Semi standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #18	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O[Si](C)(C)C(C)(C)C)C1O	3931.2	Standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #18	COC1C(O)COC(OCC2OC(OC3C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C3O[Si](C)(C)C(C)(C)C)C(O)C(OC)C2O[Si](C)(C)C(C)(C)C)C1O	5029.4	Standard polar	33892256
Galactoarabinan,3TBDMS,isomer #19	COC1C(O)C(COC2OCC(O)C(OC)C2O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C1O	4287.5	Semi standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #19	COC1C(O)C(COC2OCC(O)C(OC)C2O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C1O	3954.2	Standard non polar	33892256
Galactoarabinan,3TBDMS,isomer #19	COC1C(O)C(COC2OCC(O)C(OC)C2O[Si](C)(C)C(C)(C)C)OC(OC2C(O[Si](C)(C)C(C)(C)C)C(C)OC(CO)C2O[Si](C)(C)C(C)(C)C)C1O	5043.2	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_1_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_4) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_5) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_6) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_7) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_8) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_9) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_10) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_11) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_12) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_13) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_14) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_15) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_16) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_17) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Galactoarabinan GC-MS (TMS_2_18) - 70eV, Positive	Not Available	2021-11-04	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 10V, Positive-QTOF	splash10-0h0r-0901520000-bdee60a2310d98ce8353	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 20V, Positive-QTOF	splash10-01t9-1901000000-c9b501473ec921ddc55f	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 40V, Positive-QTOF	splash10-01t9-2900100000-1ae9edba944ea4891e7d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 10V, Negative-QTOF	splash10-0002-2923700000-c2f5890acd5abf9bd0d4	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 20V, Negative-QTOF	splash10-004s-1911100000-fbe1102c90defbd3c71d	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 40V, Negative-QTOF	splash10-01rg-6901000000-913757934a91d208642c	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 10V, Negative-QTOF	splash10-0002-0000900000-3ecb5127dccb0915ec83	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 20V, Negative-QTOF	splash10-056u-4003900000-6ca6192bb17ce983a27b	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 40V, Negative-QTOF	splash10-052f-9300200000-4e15deb028573efa8201	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 10V, Positive-QTOF	splash10-0udi-0202490000-037c21ef7e2a73d001dc	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 20V, Positive-QTOF	splash10-0r29-2905510000-ec827783595f1ed75be4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Galactoarabinan 40V, Positive-QTOF	splash10-057i-4901100000-dcbc52376773ec4d4a2c	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

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

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

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

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24847856

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Galactoarabinan (HMDB0252576)

MOL for HMDB0252576 (Galactoarabinan)

3D MOL for HMDB0252576 (Galactoarabinan)

3D SDF for HMDB0252576 (Galactoarabinan)

3D-SDF for HMDB0252576 (Galactoarabinan)

PDB for HMDB0252576 (Galactoarabinan)

3D PDB for HMDB0252576 (Galactoarabinan)

SMILES for HMDB0252576 (Galactoarabinan)

INCHI for HMDB0252576 (Galactoarabinan)

Structure for HMDB0252576 (Galactoarabinan)

3D Structure for HMDB0252576 (Galactoarabinan)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra