Showing metabocard for Cellohexaose (MMDBc0000311)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2020-10-28 18:32:09 UTC
Update Date2022-08-31 03:26:40 UTC
MiMeDB IDMMDBc0000311
Metabolite Identification
Common NameCellohexaose
DescriptionAC1L9A94 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. AC1L9A94 is an extremely weak basic (essentially neutral) compound (based on its pKa).
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x000055b76dc712d8>


  Mrv0541 05041401402D          

 97102  0  0  1  0            999 V2000
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M  END
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3D MOL for #<Metabolite:0x000055b76dc712d8>

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3D SDF for #<Metabolite:0x000055b76dc712d8>

  Mrv0541 05041401402D          

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   11.1494   -8.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4336   -8.2998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8558  -10.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4736  -10.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.0125    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6157   -8.0305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4336  -10.6752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026  -10.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  1  1  1  0  0  0
  8  2  1  1  0  0  0
  9  3  1  1  0  0  0
 10  4  1  6  0  0  0
 11  5  1  6  0  0  0
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 13  7  1  0  0  0  0
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 30 12  1  0  0  0  0
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 31 20  1  0  0  0  0
 32 21  1  0  0  0  0
 33 22  1  0  0  0  0
 34 23  1  0  0  0  0
 35 24  1  0  0  0  0
 36 25  1  0  0  0  0
 37  1  1  0  0  0  0
 38  2  1  0  0  0  0
 39  3  1  0  0  0  0
 40  4  1  0  0  0  0
 41  5  1  0  0  0  0
 42  6  1  0  0  0  0
 13 43  1  6  0  0  0
 14 44  1  1  0  0  0
 15 45  1  1  0  0  0
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 22 52  1  1  0  0  0
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 24 54  1  6  0  0  0
 25 55  1  1  0  0  0
 31 56  1  1  0  0  0
 57  8  1  0  0  0  0
 57 31  1  0  0  0  0
 58  7  1  0  0  0  0
 58 32  1  0  0  0  0
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 59 33  1  0  0  0  0
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 61 12  1  0  0  0  0
 61 35  1  0  0  0  0
 62 11  1  0  0  0  0
 62 36  1  0  0  0  0
 26 63  1  6  0  0  0
 33 63  1  6  0  0  0
 27 64  1  6  0  0  0
 32 64  1  1  0  0  0
 28 65  1  1  0  0  0
 35 65  1  1  0  0  0
 29 66  1  1  0  0  0
 34 66  1  1  0  0  0
 30 67  1  6  0  0  0
 36 67  1  6  0  0  0
  7 68  1  6  0  0  0
  8 69  1  6  0  0  0
  9 70  1  6  0  0  0
 10 71  1  1  0  0  0
 11 72  1  1  0  0  0
 12 73  1  6  0  0  0
 13 74  1  1  0  0  0
 14 75  1  6  0  0  0
 15 76  1  6  0  0  0
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 19 80  1  6  0  0  0
 20 81  1  1  0  0  0
 21 82  1  1  0  0  0
 22 83  1  6  0  0  0
 23 84  1  1  0  0  0
 24 85  1  1  0  0  0
 25 86  1  6  0  0  0
 26 87  1  1  0  0  0
 27 88  1  1  0  0  0
 28 89  1  6  0  0  0
 29 90  1  6  0  0  0
 30 91  1  1  0  0  0
 31 92  1  6  0  0  0
 32 93  1  6  0  0  0
 33 94  1  1  0  0  0
 34 95  1  6  0  0  0
 35 96  1  6  0  0  0
 36 97  1  1  0  0  0
M  END
> <DATABASE_ID>
MMDBc0000311

> <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@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([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/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-FYTDUCIRSA-N

> <FORMULA>
C36H62O31

> <MOLECULAR_WEIGHT>
990.8589

> <EXACT_MASS>
990.327505266

> <JCHEM_ACCEPTOR_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
91.3554039118807

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
20

> <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)-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}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-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>
11.734849808981838

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.150734914654292

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6854877292317454

> <JCHEM_POLAR_SURFACE_AREA>
506.1300000000003

> <JCHEM_REFRACTIVITY>
197.98990000000018

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.52e+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)-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}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for #<Metabolite:0x000055b76dc712d8>
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PDB for #<Metabolite:0x000055b76dc712d8>
HEADER    PROTEIN                                 04-MAY-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-MAY-14         0                                  
HETATM    1  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   58  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   59  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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
HETATM   82  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   83  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   85  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   86  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   90  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   91  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   92  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   94  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   96  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    7   37                                                       
CONECT    2    8   38                                                       
CONECT    3    9   39                                                       
CONECT    4   10   40                                                       
CONECT    5   11   41                                                       
CONECT    6   12   42                                                       
CONECT    7    1   13   58   68                                             
CONECT    8    2   26   57   69                                             
CONECT    9    3   27   60   70                                             
CONECT   10    4   28   59   71                                             
CONECT   11    5   29   62   72                                             
CONECT   12    6   30   61   73                                             
CONECT   13    7   14   43   74                                             
CONECT   14   13   21   44   75                                             
CONECT   15   20   26   45   76                                             
CONECT   16   23   27   46   77                                             
CONECT   17   22   28   47   78                                             
CONECT   18   25   29   48   79                                             
CONECT   19   24   30   49   80                                             
CONECT   20   15   31   50   81                                             
CONECT   21   14   32   51   82                                             
CONECT   22   17   33   52   83                                             
CONECT   23   16   34   53   84                                             
CONECT   24   19   35   54   85                                             
CONECT   25   18   36   55   86                                             
CONECT   26    8   15   63   87                                             
CONECT   27    9   16   64   88                                             
CONECT   28   10   17   65   89                                             
CONECT   29   11   18   66   90                                             
CONECT   30   12   19   67   91                                             
CONECT   31   20   56   57   92                                             
CONECT   32   21   58   64   93                                             
CONECT   33   22   59   63   94                                             
CONECT   34   23   60   66   95                                             
CONECT   35   24   61   65   96                                             
CONECT   36   25   62   67   97                                             
CONECT   37    1                                                            
CONECT   38    2                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   16                                                            
CONECT   47   17                                                            
CONECT   48   18                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   23                                                            
CONECT   54   24                                                            
CONECT   55   25                                                            
CONECT   56   31                                                            
CONECT   57    8   31                                                       
CONECT   58    7   32                                                       
CONECT   59   10   33                                                       
CONECT   60    9   34                                                       
CONECT   61   12   35                                                       
CONECT   62   11   36                                                       
CONECT   63   26   33                                                       
CONECT   64   27   32                                                       
CONECT   65   28   35                                                       
CONECT   66   29   34                                                       
CONECT   67   30   36                                                       
CONECT   68    7                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   11                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   17                                                            
CONECT   79   18                                                            
CONECT   80   19                                                            
CONECT   81   20                                                            
CONECT   82   21                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   26                                                            
CONECT   88   27                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   30                                                            
CONECT   92   31                                                            
CONECT   93   32                                                            
CONECT   94   33                                                            
CONECT   95   34                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
MASTER        0    0    0    0    0    0    0    0   97    0  204    0
END

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3D PDB for #<Metabolite:0x000055b76dc712d8>
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SMILES for #<Metabolite:0x000055b76dc712d8>
[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@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([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
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INCHI for #<Metabolite:0x000055b76dc712d8>
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
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SynonymsNot Available
Chemical FormulaC36H62O31
Average Molecular Weight990.8589
Monoisotopic Molecular Weight990.327505266
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)-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}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
Traditional Name(2R,3R,4R,5S,6R)-5-{[(2S,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}-3,4-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-6-(hydroxymethyl)oxane-2,3,4-triol
CAS Registry NumberNot 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@]6([H])O[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@@]6([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/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-FYTDUCIRSA-N