MiMeDB: Showing metabocard for D-Cellopentaose (MMDBc0057113)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-10-17 17:53:49 UTC

Update Date

2022-10-17 17:53:49 UTC

Metabolite ID

MMDBc0057113

Metabolite Identification

Common Name

D-Cellopentaose

Description

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. Based on a literature review a significant number of articles have been published on Cellopentaose.

Structure

MOL SDF PDB SMILES InChI

  Mrv1652310172219532D          

 56 60  0  0  1  0            999 V2000
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  6  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  1  0  0  0
 12 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  6  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END

  Mrv1652310172219532D          

 56 60  0  0  1  0            999 V2000
    5.7158   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2881  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8605   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.9000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039  -10.3125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0039  -11.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184  -11.5500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.9000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.7184   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618   -8.6625    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.8618   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.5762   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2907  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.8618  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.8618  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.1473   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   16.4328  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0039   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.0039   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2894   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.5749   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1460  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7171  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2881   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -9.0750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  1  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  6  0  0  0
  9 10  1  0  0  0  0
  8 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  6  0  0  0
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  1  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 21 20  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  1  6  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 28 27  1  6  0  0  0
 28 29  1  0  0  0  0
 29 30  1  1  0  0  0
 30 31  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 28 37  1  0  0  0  0
 37 38  1  1  0  0  0
 26 39  1  0  0  0  0
 39 40  1  1  0  0  0
 39 41  1  0  0  0  0
 21 41  1  0  0  0  0
 41 42  1  6  0  0  0
 19 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  1  0  0  0
 12 47  1  0  0  0  0
 47 48  1  1  0  0  0
 47 49  1  0  0  0  0
  7 49  1  0  0  0  0
 49 50  1  6  0  0  0
  5 51  1  0  0  0  0
 51 52  1  6  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 53 55  1  0  0  0  0
  3 55  1  0  0  0  0
 55 56  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057113

> <DATABASE_NAME>
MIME

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

> <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-XHCCAYEESA-N

> <FORMULA>
C30H52O26

> <MOLECULAR_WEIGHT>
828.72

> <EXACT_MASS>
828.274681794

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
78.19521803409499

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(2R,3S,4R,5R,6S)-4,5-dihydroxy-2-(hydroxymethyl)-6-{[(2R,3S,4R,5R)-4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-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>
11.793214948797774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.170696573129153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685487729231739

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000001

> <JCHEM_REFRACTIVITY>
165.57660000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.28e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cellopentaose

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-OCT-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-OCT-22         0                                  
HETATM    1  O   UNK     0      10.669 -13.860   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      13.337 -16.940   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      16.004 -18.480   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.338 -19.250   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.338 -20.790   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      18.672 -21.560   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      18.672 -18.480   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      18.672 -16.940   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      21.339 -16.940   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      22.673 -14.630   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      21.339 -13.860   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      24.006 -16.940   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      24.006 -18.480   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      25.340 -19.250   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      26.674 -18.480   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      28.007 -19.250   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      28.007 -20.790   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      29.341 -21.560   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      29.341 -18.480   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      29.341 -16.940   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      30.675 -16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      32.008 -16.940   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      33.342 -16.170   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      33.342 -14.630   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      34.676 -13.860   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      34.676 -16.940   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      34.676 -18.480   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      36.009 -19.250   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      33.342 -19.250   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      33.342 -20.790   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      32.008 -18.480   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      30.675 -19.250   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      28.007 -16.170   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      28.007 -14.630   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      26.674 -16.940   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      25.340 -16.170   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      22.673 -19.250   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      22.673 -20.790   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      21.339 -18.480   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.005 -19.250   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      17.338 -16.170   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      17.338 -14.630   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      16.004 -16.940   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      14.670 -16.170   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0       9.336 -19.250   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   55                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   51                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   49                                                  
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12                                                       
CONECT   12   11   13   47                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   43                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   41                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   39                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   37                                                  
CONECT   29   28   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   28   38                                                  
CONECT   38   37                                                            
CONECT   39   26   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   21   42                                                  
CONECT   42   41                                                            
CONECT   43   19   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   14   46                                                  
CONECT   46   45                                                            
CONECT   47   12   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47    7   50                                                  
CONECT   50   49                                                            
CONECT   51    5   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53    3   56                                                  
CONECT   56   55                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  120    0
END

Synonyms

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

Molecular Formula

C₃₀H₅₂O₂₆

Average Mass

828.72

Monoisotopic Mass

828.274681794

IUPAC Name

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

Traditional Name

cellopentaose

CAS Registry Number

Not Available

SMILES

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

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-XHCCAYEESA-N

Chemical Taxonomy

Functional Ontology

Physical Properties

Spectra

Biological Properties

Human Proteins and Enzymes

Human Pathways

Metabolic Reactions

Health Effects and Bioactivity

Microbial Sources

Exposure Sources

Host Biospecimen and Location

External Links

References

Showing metabocard for D-Cellopentaose (MMDBc0057113)

MOL for #<Metabolite:0x00007f53b9f75008>

3D MOL for #<Metabolite:0x00007f53b9f75008>

3D SDF for #<Metabolite:0x00007f53b9f75008>

3D-SDF for #<Metabolite:0x00007f53b9f75008>

PDB for #<Metabolite:0x00007f53b9f75008>

3D PDB for #<Metabolite:0x00007f53b9f75008>

SMILES for #<Metabolite:0x00007f53b9f75008>

INCHI for #<Metabolite:0x00007f53b9f75008>

Structure for #<Metabolite:0x00007f53b9f75008>

3D Structure for #<Metabolite:0x00007f53b9f75008>