Showing metabocard for D-Cellohexaose (MMDBc0057100)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-10-17 17:51:55 UTC
Update Date2022-10-17 17:51:55 UTC
Metabolite IDMMDBc0057100
Metabolite Identification
Common NameD-Cellohexaose
DescriptionD-Cellohexaose 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 very few articles have been published on D-Cellohexaose.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x00007fdb505eebf0>


  Mrv1652310172219512D          

 67 72  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x00007fdb505eebf0>

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3D SDF for #<Metabolite:0x00007fdb505eebf0>

  Mrv1652310172219512D          

 67 72  0  0  1  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0057100

> <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@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)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/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
OCIBBXPLUVYKCH-UOHXBEGVSA-N

> <FORMULA>
C36H62O31

> <MOLECULAR_WEIGHT>
990.861

> <EXACT_MASS>
990.327505216

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_ATOM_COUNT>
129

> <JCHEM_AVERAGE_POLARIZABILITY>
94.88172167566793

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
-2.52

> <JCHEM_LOGP>
-11.786717446333334

> <ALOGPS_LOGS>
-0.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.734849808648772

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.15073491465429

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
506.13000000000017

> <JCHEM_REFRACTIVITY>
197.9899000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x00007fdb505eebf0>
Download
PDB for #<Metabolite:0x00007fdb505eebf0>
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     -13.337 -18.480   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0     -12.003 -19.250   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -12.003 -20.790   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0     -10.669 -21.560   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0     -10.669 -23.100   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -9.336 -23.870   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0      -8.002 -23.100   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.002 -21.560   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -9.336 -20.790   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668 -20.790   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -6.668 -19.250   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.001 -20.790   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.001 -23.870   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.334 -23.870   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.334 -25.410   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.000 -23.100   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       1.334 -23.870   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667 -23.100   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667 -21.560   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.334 -20.790   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001 -20.790   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.335 -21.560   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.668 -20.790   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002 -21.560   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002 -23.100   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.668 -23.870   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       9.336 -23.870   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.336 -25.410   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      10.669 -23.100   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003 -23.870   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      14.670 -20.790   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      14.670 -19.250   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      16.004 -21.560   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      17.338 -20.790   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      16.004 -23.100   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      14.670 -23.870   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.670 -25.410   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      16.004 -26.180   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      10.669 -21.560   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       9.336 -20.790   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       9.336 -19.250   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      10.669 -18.480   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0       5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       4.001 -23.870   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001 -25.410   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0       2.667 -26.180   0.000  0.00  0.00           O+0
HETATM   54  O   UNK     0      -0.000 -21.560   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      -1.334 -20.790   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      -1.334 -19.250   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      -2.667 -18.480   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0      -5.335 -23.100   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -6.668 -23.870   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -6.668 -25.410   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      -8.002 -26.180   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0     -12.003 -23.870   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0     -12.003 -25.410   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0     -13.337 -23.100   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -14.670 -23.870   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -13.337 -21.560   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0     -14.670 -20.790   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   66                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   62                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   59                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   58                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   55                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   54                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   51                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   50                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   47                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   46                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42   35   44                                                  
CONECT   44   43   45                                                       
CONECT   45   44                                                            
CONECT   46   33   47                                                       
CONECT   47   46   28   48                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   26   51                                                       
CONECT   51   50   21   52                                                  
CONECT   52   51   53                                                       
CONECT   53   52                                                            
CONECT   54   19   55                                                       
CONECT   55   54   14   56                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   12   59                                                       
CONECT   59   58    7   60                                                  
CONECT   60   59   61                                                       
CONECT   61   60                                                            
CONECT   62    5   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64    3   67                                                  
CONECT   67   66                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

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3D PDB for #<Metabolite:0x00007fdb505eebf0>
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SMILES for #<Metabolite:0x00007fdb505eebf0>
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@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)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
Download
INCHI for #<Metabolite:0x00007fdb505eebf0>
InChI=1S/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32+,33+,34+,35+,36+/m1/s1
Download
Synonyms
ValueSource
beta-D-Gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-beta-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranoseChEBI
WURCS=2.0/2,6,5/[a2122h-1x_1-5][a2122h-1b_1-5]/1-2-2-2-2-2/a4-b1_b4-c1_c4-D1_d4-e1_e4-F1ChEBI
b-D-Gluco-hexopyranosyl-(1->4)-b-D-gluco-hexopyranosyl-(1->4)-b-D-gluco-hexopyranosyl-(1->4)-b-D-gluco-hexopyranosyl-(1->4)-b-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranoseGenerator
Β-D-gluco-hexopyranosyl-(1->4)-β-D-gluco-hexopyranosyl-(1->4)-β-D-gluco-hexopyranosyl-(1->4)-β-D-gluco-hexopyranosyl-(1->4)-β-D-gluco-hexopyranosyl-(1->4)-D-gluco-hexopyranoseGenerator
Molecular FormulaC36H62O31
Average Mass990.861
Monoisotopic Mass990.327505216
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)-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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
Traditional Name(2S,3R,4S,5S,6R)-2-{[(2R,3S,4R,5R,6S)-6-{[(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}-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol
CAS Registry NumberNot 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@H](O[C@H]6[C@H](O)[C@@H](O)C(O)O[C@@H]6CO)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/C36H62O31/c37-1-7-13(43)14(44)21(51)32(58-7)64-27-9(3-39)60-34(23(53)16(27)46)66-29-11(5-41)62-36(25(55)18(29)48)67-30-12(6-42)61-35(24(54)19(30)49)65-28-10(4-40)59-33(22(52)17(28)47)63-26-8(2-38)57-31(56)20(50)15(26)45/h7-56H,1-6H2/t7-,8-,9-,10-,11-,12-,13-,14+,15-,16-,17-,18-,19-,20-,21-,22-,23-,24-,25-,26-,27-,28-,29-,30-,31?,32+,33+,34+,35+,36+/m1/s1
InChI KeyOCIBBXPLUVYKCH-UOHXBEGVSA-N