Hmdb loader

Showing metabocard for Xylan (HMDB0301774)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2021-09-22 20:59:25 UTC
Update Date2021-09-22 20:59:27 UTC
HMDB IDHMDB0301774
Secondary Accession NumbersNone
Metabolite Identification
Common NameXylan
DescriptionXylan is a group of hemicelluloses, representing the third most abundant biopolymer on Earth. It is found in plants, in the secondary cell walls of dicotyledonous plants and in all cell walls of grasses (monocotyledonous). Xylans are polysaccharides made up of β-1,4-linked xylose (a pentose sugar) residues with side branches of α-arabinofuranose and α-glucuronic acids and contribute to cross-linking of cellulose microfibrils and lignin through ferulic acid residues. On the basis of the substituting groups, xylan can be categorized into three classes i) glucuronoxylan (GX) ii) neutral arabinoxylan (AX) and iii) glucuronoarabinoxylan (GAX). The quality of cereal flours and the hardness of dough are largely affected by the amount of xylan. Xylan is one of the foremost anti-nutritional factors in commonly used feedstuff raw materials. It is a major component of plant secondary cell walls which is a major source of renewable energy especially for second generation biofuels. However, since microorganisms like yeast cannot ferment pentoses naturally, xylose (the pentose backbone of xylan) results hard to ferment in biofuel production, reducing its use in renewable energy production (PMID: 18299887 , PMID: 31077637 ).
Structure
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0301774 (Xylan)


  Mrv1652306152023222D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
  5 16  1  1  0  0  0
M  END
Download

3D MOL for HMDB0301774 (Xylan)

HMDB0301774
     RDKit          3D
Xylan
 21 21  0  0  0  0  0  0  0  0999 V2000
    0.2170    2.1897   -0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    0.8688   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.2285   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2807    0.1497   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.1376    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1423   -1.3957    1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.3090    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.8745    0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3983   -1.2785    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.6337    0.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2833    1.2224   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.7407   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    0.3343   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.8772    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.2659   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.9155   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.3340    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.2718   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -1.2077    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    1.0298    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    2.1836   -0.1848 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  0
  5 16  1  6
  6 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
M  END
Download

3D SDF for HMDB0301774 (Xylan)


  Mrv1652306152023222D          

 16 16  0  0  0  0            999 V2000
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.6500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  1  1  0  0  0  0
  2  7  1  1  0  0  0
  3  8  1  1  0  0  0
  4  9  1  1  0  0  0
  5 10  1  6  0  0  0
 11  4  1  0  0  0  0
 11  5  1  0  0  0  0
 12  1  1  0  0  0  0
  2 13  1  6  0  0  0
  3 14  1  6  0  0  0
  4 15  1  1  0  0  0
  5 16  1  1  0  0  0
M  END
> <DATABASE_ID>
HMDB0301774

> <DATABASE_NAME>
hmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O6/c6-1-2(7)4(9)11-5(10)3(1)8/h1-10H/t1?,2-,3+,4-,5+

> <INCHI_KEY>
HEHIOFQJTRFOKM-ASQQECOQSA-N

> <FORMULA>
C5H10O6

> <MOLECULAR_WEIGHT>
166.129

> <EXACT_MASS>
166.047738042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
14.40329570885858

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol

> <ALOGPS_LOGP>
-2.80

> <JCHEM_LOGP>
-2.6664282176666667

> <ALOGPS_LOGS>
0.58

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.614885997690426

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.957710083893534

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711303654759493

> <JCHEM_POLAR_SURFACE_AREA>
110.38000000000001

> <JCHEM_REFRACTIVITY>
30.990799999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.25e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0301774 (Xylan)

HMDB0301774
     RDKit          3D
Xylan
 21 21  0  0  0  0  0  0  0  0999 V2000
    0.2170    2.1897   -0.9867 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    0.8688   -0.7050 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2569    0.2285   -0.1582 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2807    0.1497   -1.1217 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0562   -1.1376    0.3961 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1423   -1.3957    1.2637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0885   -1.3090    1.1317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2150   -0.8745    0.4408 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3983   -1.2785    0.9953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.6337    0.3141 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2833    1.2224   -0.0651 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4470    2.7407   -0.2093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2826    0.3343   -1.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6418    0.8772    0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9504    0.2659   -2.0325 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -1.9155   -0.4107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3819   -2.3340    1.2996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1097   -1.2718   -0.6036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1003   -1.2077    0.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7646    1.0298    1.3022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1123    2.1836   -0.1848 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10  2  1  0
  1 12  1  0
  2 13  1  0
  3 14  1  1
  4 15  1  0
  5 16  1  6
  6 17  1  0
  8 18  1  6
  9 19  1  0
 10 20  1  1
 11 21  1  0
M  END
Download

PDB for HMDB0301774 (Xylan)

HEADER    PROTEIN                                 15-JUN-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-20         0                                  
HETATM    1  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   12  H   UNK     0       2.667   3.080   0.000  0.00  0.00           H+0
HETATM   13  H   UNK     0       0.000   3.080   0.000  0.00  0.00           H+0
HETATM   14  H   UNK     0       2.667  -1.540   0.000  0.00  0.00           H+0
HETATM   15  H   UNK     0       1.334   0.770   0.000  0.00  0.00           H+0
HETATM   16  H   UNK     0       0.000  -1.540   0.000  0.00  0.00           H+0
CONECT    1    2    3    6   12                                             
CONECT    2    1    4    7   13                                             
CONECT    3    1    5    8   14                                             
CONECT    4    2    9   11   15                                             
CONECT    5    3   10   11   16                                             
CONECT    6    1                                                            
CONECT    7    2                                                            
CONECT    8    3                                                            
CONECT    9    4                                                            
CONECT   10    5                                                            
CONECT   11    4    5                                                       
CONECT   12    1                                                            
CONECT   13    2                                                            
CONECT   14    3                                                            
CONECT   15    4                                                            
CONECT   16    5                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END
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3D PDB for HMDB0301774 (Xylan)

COMPND    HMDB0301774
HETATM    1  O1  UNL     1       0.217   2.190  -0.987  1.00  0.00           O  
HETATM    2  C1  UNL     1       0.019   0.869  -0.705  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.257   0.228  -0.158  1.00  0.00           C  
HETATM    4  O2  UNL     1       2.281   0.150  -1.122  1.00  0.00           O  
HETATM    5  C3  UNL     1       1.056  -1.138   0.396  1.00  0.00           C  
HETATM    6  O3  UNL     1       2.142  -1.396   1.264  1.00  0.00           O  
HETATM    7  O4  UNL     1      -0.089  -1.309   1.132  1.00  0.00           O  
HETATM    8  C4  UNL     1      -1.215  -0.874   0.441  1.00  0.00           C  
HETATM    9  O5  UNL     1      -2.398  -1.278   0.995  1.00  0.00           O  
HETATM   10  C5  UNL     1      -1.094   0.634   0.314  1.00  0.00           C  
HETATM   11  O6  UNL     1      -2.283   1.222  -0.065  1.00  0.00           O  
HETATM   12  H1  UNL     1       0.447   2.741  -0.209  1.00  0.00           H  
HETATM   13  H2  UNL     1      -0.283   0.334  -1.616  1.00  0.00           H  
HETATM   14  H3  UNL     1       1.642   0.877   0.665  1.00  0.00           H  
HETATM   15  H4  UNL     1       1.950   0.266  -2.033  1.00  0.00           H  
HETATM   16  H5  UNL     1       1.056  -1.915  -0.411  1.00  0.00           H  
HETATM   17  H6  UNL     1       2.382  -2.334   1.300  1.00  0.00           H  
HETATM   18  H7  UNL     1      -1.110  -1.272  -0.604  1.00  0.00           H  
HETATM   19  H8  UNL     1      -3.100  -1.208   0.284  1.00  0.00           H  
HETATM   20  H9  UNL     1      -0.765   1.030   1.302  1.00  0.00           H  
HETATM   21  H10 UNL     1      -2.112   2.184  -0.185  1.00  0.00           H  
CONECT    1    2   12
CONECT    2    3   10   13
CONECT    3    4    5   14
CONECT    4   15
CONECT    5    6    7   16
CONECT    6   17
CONECT    7    8
CONECT    8    9   10   18
CONECT    9   19
CONECT   10   11   20
CONECT   11   21
END
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SMILES for HMDB0301774 (Xylan)

[H][C@]1(O)O[C@@]([H])(O)[C@]([H])(O)C([H])(O)[C@]1([H])O
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INCHI for HMDB0301774 (Xylan)

InChI=1S/C5H10O6/c6-1-2(7)4(9)11-5(10)3(1)8/h1-10H/t1?,2-,3+,4-,5+
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View in JSmolView Stereo Labels
SynonymsNot Available
Chemical FormulaC5H10O6
Average Molecular Weight166.129
Monoisotopic Molecular Weight166.047738042
IUPAC Name(2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol
Traditional Name(2R,3R,5S,6S)-oxane-2,3,4,5,6-pentol
CAS Registry Number9014-63-5
SMILES
[H][C@]1(O)O[C@@]([H])(O)[C@]([H])(O)C([H])(O)[C@]1([H])O
InChI Identifier
InChI=1S/C5H10O6/c6-1-2(7)4(9)11-5(10)3(1)8/h1-10H/t1?,2-,3+,4-,5+
InChI KeyHEHIOFQJTRFOKM-ASQQECOQSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as monosaccharides. Monosaccharides are compounds containing one carbohydrate unit not glycosidically linked to another such unit, and no set of two or more glycosidically linked carbohydrate units. Monosaccharides have the general formula CnH2nOn.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentMonosaccharides
Alternative Parents
Substituents
  • Oxane
  • Monosaccharide
  • Secondary alcohol
  • Hemiacetal
  • Oxacycle
  • Organoheterocyclic compound
  • Polyol
  • Hydrocarbon derivative
  • Alcohol
  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Source
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-2.8ALOGPS
logP-2.7ChemAxon
logS0.58ALOGPS
pKa (Strongest Acidic)10.96ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area110.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.99 m³·mol⁻¹ChemAxon
Polarizability14.4 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+137.5332859911
AllCCS[M+H-H2O]+133.25732859911
AllCCS[M+Na]+142.65832859911
AllCCS[M+NH4]+141.51132859911
AllCCS[M-H]-126.34832859911
AllCCS[M+Na-2H]-127.63732859911
AllCCS[M+HCOO]-129.11132859911
DeepCCS[M+H]+133.18930932474
DeepCCS[M-H]-130.87130932474
DeepCCS[M-2H]-165.45330932474
DeepCCS[M+Na]+139.69130932474

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 20229.4586 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20223.95 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid828.9 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid346.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid33.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid198.2 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid80.5 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid286.3 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid250.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)599.8 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid632.4 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid49.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid924.2 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid209.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid229.9 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate663.1 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA312.6 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water312.8 seconds40023050

Predicted Kovats Retention Indices

Not Available
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 10V, Positive-QTOFsplash10-014i-0900000000-db3bbca86ffbe5ccb5072016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 20V, Positive-QTOFsplash10-014j-1900000000-8c7369260be1e74215792016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 40V, Positive-QTOFsplash10-052b-9200000000-5510bd4bc1e402672e4e2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 10V, Negative-QTOFsplash10-014i-3900000000-6867c897fc2ef713be702016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 20V, Negative-QTOFsplash10-016r-6900000000-9607d4adc081c6a76ffc2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 40V, Negative-QTOFsplash10-0a6u-9000000000-a714e9a7f5c662ae8cf92016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 10V, Positive-QTOFsplash10-00ls-0900000000-07b3144a15c464d1dae22021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 20V, Positive-QTOFsplash10-02mv-9300000000-3d627eb196d3246409c62021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 40V, Positive-QTOFsplash10-0c04-9100000000-a007f91b535660d38f122021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 10V, Negative-QTOFsplash10-014i-4900000000-711965af16c8cc42b8e02021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 20V, Negative-QTOFsplash10-0a4l-9000000000-d5147bb994e25710f5042021-10-21Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Xylan 40V, Negative-QTOFsplash10-0a4l-9000000000-b8acd7efa0721e83a8d92021-10-21Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB001133
KNApSAcK IDNot Available
Chemspider ID59696179
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound50909243
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. Blake AW, Marcus SE, Copeland JE, Blackburn RS, Knox JP: In situ analysis of cell wall polymers associated with phloem fibre cells in stems of hemp, Cannabis sativa L. Planta. 2008 Jun;228(1):1-13. doi: 10.1007/s00425-008-0713-5. Epub 2008 Feb 26. [PubMed:18299887 ]
  2. Oliveira DM, Mota TR, Salatta FV, Marchiosi R, Gomez LD, McQueen-Mason SJ, Ferrarese-Filho O, Dos Santos WD: Designing xylan for improved sustainable biofuel production. Plant Biotechnol J. 2019 Dec;17(12):2225-2227. doi: 10.1111/pbi.13150. Epub 2019 Sep 30. [PubMed:31077637 ]