MiMeDB: Showing metabocard for beta-Cellopentaose (MMDBc0000320)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2020-10-28 18:32:32 UTC

Update Date

2022-08-31 03:26:46 UTC

Metabolite ID

MMDBc0000320

Metabolite Identification

Common Name

beta-Cellopentaose

Description

beta-cellopentaose 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. beta-cellopentaose is an extremely weak basic (essentially neutral) compound (based on its pKa). A cellopentaose in which the anomeric centre at the reducing end has beta-configuration.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 05041401402D          

 81 85  0  0  1  0            999 V2000
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M  END


  Mrv0541 05041401402D          

 81 85  0  0  1  0            999 V2000
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   -4.5690  -10.7748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4710   -8.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579  -13.2000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  1  1  6  0  0  0
  7  2  1  6  0  0  0
  8  3  1  1  0  0  0
  9  4  1  1  0  0  0
 10  5  1  1  0  0  0
 11  6  1  0  0  0  0
 12 11  1  0  0  0  0
 17 13  1  0  0  0  0
 18 12  1  0  0  0  0
 19 15  1  0  0  0  0
 20 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22  7  1  0  0  0  0
 22 13  1  0  0  0  0
 23  8  1  0  0  0  0
 23 14  1  0  0  0  0
 24  9  1  0  0  0  0
 24 15  1  0  0  0  0
 25 10  1  0  0  0  0
 25 16  1  0  0  0  0
 26 17  1  0  0  0  0
 27 18  1  0  0  0  0
 28 19  1  0  0  0  0
 29 20  1  0  0  0  0
 30 21  1  0  0  0  0
 31  1  1  0  0  0  0
 32  2  1  0  0  0  0
 33  3  1  0  0  0  0
 34  4  1  0  0  0  0
 35  5  1  0  0  0  0
 11 36  1  1  0  0  0
 12 37  1  6  0  0  0
 13 38  1  6  0  0  0
 14 39  1  1  0  0  0
 15 40  1  1  0  0  0
 16 41  1  1  0  0  0
 17 42  1  1  0  0  0
 18 43  1  1  0  0  0
 19 44  1  6  0  0  0
 20 45  1  6  0  0  0
 21 46  1  6  0  0  0
 26 47  1  6  0  0  0
 48  7  1  0  0  0  0
 48 26  1  0  0  0  0
 49  6  1  0  0  0  0
 49 27  1  0  0  0  0
 50  9  1  0  0  0  0
 50 28  1  0  0  0  0
 51  8  1  0  0  0  0
 51 29  1  0  0  0  0
 52 10  1  0  0  0  0
 52 30  1  0  0  0  0
 22 53  1  1  0  0  0
 28 53  1  1  0  0  0
 23 54  1  6  0  0  0
 27 54  1  6  0  0  0
 24 55  1  6  0  0  0
 30 55  1  1  0  0  0
 25 56  1  6  0  0  0
 29 56  1  1  0  0  0
  6 57  1  1  0  0  0
  7 58  1  1  0  0  0
  8 59  1  6  0  0  0
  9 60  1  6  0  0  0
 10 61  1  6  0  0  0
 11 62  1  6  0  0  0
 12 63  1  1  0  0  0
 13 64  1  1  0  0  0
 14 65  1  6  0  0  0
 15 66  1  6  0  0  0
 16 67  1  6  0  0  0
 17 68  1  6  0  0  0
 18 69  1  6  0  0  0
 19 70  1  1  0  0  0
 20 71  1  1  0  0  0
 21 72  1  1  0  0  0
 22 73  1  6  0  0  0
 23 74  1  1  0  0  0
 24 75  1  1  0  0  0
 25 76  1  1  0  0  0
 26 77  1  1  0  0  0
 27 78  1  1  0  0  0
 28 79  1  6  0  0  0
 29 80  1  6  0  0  0
 30 81  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000320

> <DATABASE_NAME>
MIME

> <SMILES>
[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

> <INCHI_IDENTIFIER>
InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1

> <INCHI_KEY>
FTNIPWXXIGNQQF-FFFJRYSISA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.7183

> <EXACT_MASS>
828.274681836

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
76.44059587141334

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <ALOGPS_LOGP>
-2.62

> <JCHEM_LOGP>
-10.015881800666666

> <ALOGPS_LOGS>
-0.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.793214948797775

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.170696573129154

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685487729231739

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000002

> <JCHEM_REFRACTIVITY>
165.57660000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
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HETATM    4  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   55  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   57  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   71  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   72  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   73  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   79  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    6   31                                                       
CONECT    2    7   32                                                       
CONECT    3    8   33                                                       
CONECT    4    9   34                                                       
CONECT    5   10   35                                                       
CONECT    6    1   11   49   57                                             
CONECT    7    2   22   48   58                                             
CONECT    8    3   23   51   59                                             
CONECT    9    4   24   50   60                                             
CONECT   10    5   25   52   61                                             
CONECT   11    6   12   36   62                                             
CONECT   12   11   18   37   63                                             
CONECT   13   17   22   38   64                                             
CONECT   14   20   23   39   65                                             
CONECT   15   19   24   40   66                                             
CONECT   16   21   25   41   67                                             
CONECT   17   13   26   42   68                                             
CONECT   18   12   27   43   69                                             
CONECT   19   15   28   44   70                                             
CONECT   20   14   29   45   71                                             
CONECT   21   16   30   46   72                                             
CONECT   22    7   13   53   73                                             
CONECT   23    8   14   54   74                                             
CONECT   24    9   15   55   75                                             
CONECT   25   10   16   56   76                                             
CONECT   26   17   47   48   77                                             
CONECT   27   18   49   54   78                                             
CONECT   28   19   50   53   79                                             
CONECT   29   20   51   56   80                                             
CONECT   30   21   52   55   81                                             
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    5                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   20                                                            
CONECT   46   21                                                            
CONECT   47   26                                                            
CONECT   48    7   26                                                       
CONECT   49    6   27                                                       
CONECT   50    9   28                                                       
CONECT   51    8   29                                                       
CONECT   52   10   30                                                       
CONECT   53   22   28                                                       
CONECT   54   23   27                                                       
CONECT   55   24   30                                                       
CONECT   56   25   29                                                       
CONECT   57    6                                                            
CONECT   58    7                                                            
CONECT   59    8                                                            
CONECT   60    9                                                            
CONECT   61   10                                                            
CONECT   62   11                                                            
CONECT   63   12                                                            
CONECT   64   13                                                            
CONECT   65   14                                                            
CONECT   66   15                                                            
CONECT   67   16                                                            
CONECT   68   17                                                            
CONECT   69   18                                                            
CONECT   70   19                                                            
CONECT   71   20                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   23                                                            
CONECT   75   24                                                            
CONECT   76   25                                                            
CONECT   77   26                                                            
CONECT   78   27                                                            
CONECT   79   28                                                            
CONECT   80   29                                                            
CONECT   81   30                                                            
MASTER        0    0    0    0    0    0    0    0   81    0  170    0
END

Synonyms

Value	Source
beta-D-GLC-(1->4)-beta-D-GLC-(1->4)-beta-D-GLC-(1->4)-beta-D-GLC-(1->4)-beta-D-GLC	ChEBI
beta-D-GLCP-(1->4)-beta-D-GLCP-(1->4)-beta-D-GLCP-(1->4)-beta-D-GLCP-(1->4)-beta-D-GLCP	ChEBI
beta-D-Glucosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucosyl-(1->4)-beta-D-glucose	ChEBI
b-D-GLC-(1->4)-b-D-GLC-(1->4)-b-D-GLC-(1->4)-b-D-GLC-(1->4)-b-D-GLC	Generator
Β-D-GLC-(1->4)-β-D-GLC-(1->4)-β-D-GLC-(1->4)-β-D-GLC-(1->4)-β-D-GLC	Generator
b-D-GLCP-(1->4)-b-D-GLCP-(1->4)-b-D-GLCP-(1->4)-b-D-GLCP-(1->4)-b-D-GLCP	Generator
Β-D-GLCP-(1->4)-β-D-GLCP-(1->4)-β-D-GLCP-(1->4)-β-D-GLCP-(1->4)-β-D-GLCP	Generator
b-D-Glucosyl-(1->4)-b-D-glucosyl-(1->4)-b-D-glucosyl-(1->4)-b-D-glucosyl-(1->4)-b-D-glucose	Generator
Β-D-glucosyl-(1->4)-β-D-glucosyl-(1->4)-β-D-glucosyl-(1->4)-β-D-glucosyl-(1->4)-β-D-glucose	Generator
b-Cellopentaose	Generator
Β-cellopentaose	Generator
Maltopentaose, beta (D)-isomer	MeSH
Maltopentaose	MeSH

Molecular Formula

C₃₀H₅₂O₂₆

Average Mass

828.7183

Monoisotopic Mass

828.274681836

IUPAC Name

(2R,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-5-{[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(O)O[C@]([H])(CO)[C@@]([H])(O[C@]2([H])O[C@]([H])(CO)[C@@]([H])(O[C@]3([H])O[C@]([H])(CO)[C@@]([H])(O[C@]4([H])O[C@]([H])(CO)[C@@]([H])(O[C@]5([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]5([H])O)[C@]([H])(O)[C@@]4([H])O)[C@]([H])(O)[C@@]3([H])O)[C@]([H])(O)[C@@]2([H])O)[C@]([H])(O)[C@@]1([H])O

InChI Identifier

InChI=1S/C30H52O26/c31-1-6-11(36)12(37)18(43)27(49-6)54-23-8(3-33)51-29(20(45)14(23)39)56-25-10(5-35)52-30(21(46)16(25)41)55-24-9(4-34)50-28(19(44)15(24)40)53-22-7(2-32)48-26(47)17(42)13(22)38/h6-47H,1-5H2/t6-,7-,8-,9-,10-,11-,12+,13-,14-,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27+,28+,29+,30+/m1/s1

InChI Key

FTNIPWXXIGNQQF-FFFJRYSISA-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
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cellopentaose (CHEBI:49536 )

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	228 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-10	ChemAxon
logS	-0.56	ALOGPS
pKa (Strongest Acidic)	11.17	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	26	ChemAxon
Hydrogen Donor Count	17	ChemAxon
Polar Surface Area	426.98 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	165.58 m³·mol⁻¹	ChemAxon
Polarizability	76.44 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	Not Available	2022-08-10	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	Not Available	2022-08-10	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Associated OMIM IDs

114500 (Colorectal cancer)
610247 (Eosinophilic esophagitis)

Human Proteins and Enzymes

Protein ID	Protein Name	Protein Type	Uniprot ID	Species

Human Pathways

Pathways

Name	SMPDB/PathBank

Metabolic Reactions

Not Available

Health Effects and Bioactivity

Health Outcome/Bioactivity	Metabolite Response/Effect	Evidence Type	Host and Biospecimen	Data Source	Reference

Microbial Sources

Superkingdom/Kingdom	Phylum	Total species	Hosts and Body Sites	Microbial Links
Archaea	Euryarchaeota	1		Microbial culture
Bacteria	Fibrobacteres	1		Microbial culture
Bacteria	Actinobacteria	1	Human ; Human mucosa; Human feces	Microbial culture

Exposure Sources

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference

External Links

HMDB ID

Not Available

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

C06218

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

440949

PDB ID

Not Available

ChEBI ID

49536

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Koning SM, Elferink MG, Konings WN, Driessen AJ: Cellobiose uptake in the hyperthermophilic archaeon Pyrococcus furiosus is mediated by an inducible, high-affinity ABC transporter. J Bacteriol. 2001 Sep;183(17):4979-84. doi: 10.1128/jb.183.17.4979-4984.2001. [PubMed:11489849 ]
Suen G, Weimer PJ, Stevenson DM, Aylward FO, Boyum J, Deneke J, Drinkwater C, Ivanova NN, Mikhailova N, Chertkov O, Goodwin LA, Currie CR, Mead D, Brumm PJ: The complete genome sequence of Fibrobacter succinogenes S85 reveals a cellulolytic and metabolic specialist. PLoS One. 2011 Apr 19;6(4):e18814. doi: 10.1371/journal.pone.0018814. [PubMed:21526192 ]

Showing metabocard for beta-Cellopentaose (MMDBc0000320)

MOL for #<Metabolite:0x00007fdb48019ca0>

3D MOL for #<Metabolite:0x00007fdb48019ca0>

3D SDF for #<Metabolite:0x00007fdb48019ca0>

3D-SDF for #<Metabolite:0x00007fdb48019ca0>

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INCHI for #<Metabolite:0x00007fdb48019ca0>

Structure for #<Metabolite:0x00007fdb48019ca0>

3D Structure for #<Metabolite:0x00007fdb48019ca0>