Showing metabocard for Maltopentaose (MMDBc0030320)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2021-11-18 00:03:22 UTC
Update Date2022-08-31 17:43:40 UTC
Metabolite IDMMDBc0030320
Metabolite Identification
Common NameMaltopentaose
DescriptionMaltopentaose is pentasaccaride or more specifically a pentasaccharide comprised of five D-glucose residues connected by alpha(1->4) linkages. It is a substrate for energy metabolism and carbon for E. coli. Maltopentaose is imported into the cell via the maltooligosaccharide-specific LamB-channel of Escherichia coli (also called maltoporin). It is degraded by alpha amylase.
Structure
MOLSDFPDBSMILESInChI

MOL for #<Metabolite:0x0000560be233e4d0>


  Mrv0541 07301213382D          

 53 56  0  0  0  0            999 V2000
    4.8908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28  1  1  0  0  0  0
 29  2  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32  5  1  0  0  0  0
 33  8  1  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45  4  1  0  0  0  0
 45 23  1  0  0  0  0
 46  6  1  0  0  0  0
 46 24  1  0  0  0  0
 47  7  1  0  0  0  0
 47 25  1  0  0  0  0
 48 18  1  0  0  0  0
 48 26  1  0  0  0  0
 49 19  1  0  0  0  0
 49 27  1  0  0  0  0
 50 20  1  0  0  0  0
 50 24  1  0  0  0  0
 51 21  1  0  0  0  0
 51 26  1  0  0  0  0
 52 22  1  0  0  0  0
 52 27  1  0  0  0  0
 53 23  1  0  0  0  0
 53 25  1  0  0  0  0
M  END
Download

3D MOL for #<Metabolite:0x0000560be233e4d0>

Download
3D SDF for #<Metabolite:0x0000560be233e4d0>

  Mrv0541 07301213382D          

 53 56  0  0  0  0            999 V2000
    4.8908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658    0.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    5.4434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9033    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283   -0.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    2.5855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9533    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0283    1.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0783    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4783    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.3783    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4283    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1283    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.0908    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7908    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8408    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.2658    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1408    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1908    6.1579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158   -0.9868    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5533    2.5855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6033    4.0145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3158    1.8711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6158    0.4421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6658    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3658    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  6  2  1  0  0  0  0
  7  3  1  0  0  0  0
  8  5  1  0  0  0  0
 13  9  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  1  0  0  0  0
 16 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18  6  1  0  0  0  0
 18 10  1  0  0  0  0
 19  7  1  0  0  0  0
 19 11  1  0  0  0  0
 20 12  1  0  0  0  0
 21 13  1  0  0  0  0
 22 20  1  0  0  0  0
 23  8  1  0  0  0  0
 24 15  1  0  0  0  0
 25 16  1  0  0  0  0
 26 14  1  0  0  0  0
 27 17  1  0  0  0  0
 28  1  1  0  0  0  0
 29  2  1  0  0  0  0
 30  3  1  0  0  0  0
 31  4  1  0  0  0  0
 32  5  1  0  0  0  0
 33  8  1  0  0  0  0
 34  9  1  0  0  0  0
 35 10  1  0  0  0  0
 36 11  1  0  0  0  0
 37 12  1  0  0  0  0
 38 13  1  0  0  0  0
 39 14  1  0  0  0  0
 40 15  1  0  0  0  0
 41 16  1  0  0  0  0
 42 17  1  0  0  0  0
 43 21  1  0  0  0  0
 44 22  1  0  0  0  0
 45  4  1  0  0  0  0
 45 23  1  0  0  0  0
 46  6  1  0  0  0  0
 46 24  1  0  0  0  0
 47  7  1  0  0  0  0
 47 25  1  0  0  0  0
 48 18  1  0  0  0  0
 48 26  1  0  0  0  0
 49 19  1  0  0  0  0
 49 27  1  0  0  0  0
 50 20  1  0  0  0  0
 50 24  1  0  0  0  0
 51 21  1  0  0  0  0
 51 26  1  0  0  0  0
 52 22  1  0  0  0  0
 52 27  1  0  0  0  0
 53 23  1  0  0  0  0
 53 25  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0030320

> <DATABASE_NAME>
MIME

> <SMILES>
OCOC(OC1OC(CO)C(OC2OC(O)C(OC3OC(CO)C(OC4OC(O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O26/c28-1-5(32)8(33)23(45-4-31)53-25-16(41)11(36)19(7(3-30)47-25)49-27-17(42)12(37)20(22(44)52-27)50-24-15(40)10(35)18(6(2-29)46-24)48-26-14(39)9(34)13(38)21(43)51-26/h5-44H,1-4H2

> <INCHI_KEY>
JAEVVUVBPPQABG-UHFFFAOYSA-N

> <FORMULA>
C27H48O26

> <MOLECULAR_WEIGHT>
788.6544

> <EXACT_MASS>
788.243381708

> <JCHEM_ACCEPTOR_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
72.77565035928723

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
17

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-1-(hydroxymethoxy)butoxy]oxan-3-yl]oxy}-2,4,5-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)oxane-2,3,4,5-tetrol

> <ALOGPS_LOGP>
-2.43

> <JCHEM_LOGP>
-9.321568054333333

> <ALOGPS_LOGS>
-0.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.381739861322265

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.892696745251277

> <JCHEM_PKA_STRONGEST_BASIC>
-3.9454191850723044

> <JCHEM_POLAR_SURFACE_AREA>
426.9800000000002

> <JCHEM_REFRACTIVITY>
153.14950000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.22e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-1-(hydroxymethoxy)butoxy]oxan-3-yl]oxy}-2,4,5-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)oxane-2,3,4,5-tetrol

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for #<Metabolite:0x0000560be233e4d0>
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PDB for #<Metabolite:0x0000560be233e4d0>
HEADER    PROTEIN                                 30-JUL-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUL-12         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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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
CONECT    1    5   28                                                       
CONECT    2    6   29                                                       
CONECT    3    7   30                                                       
CONECT    4   31   45                                                       
CONECT    5    1    8   32                                                  
CONECT    6    2   18   46                                                  
CONECT    7    3   19   47                                                  
CONECT    8    5   23   33                                                  
CONECT    9   13   14   34                                                  
CONECT   10   15   18   35                                                  
CONECT   11   16   19   36                                                  
CONECT   12   17   20   37                                                  
CONECT   13    9   21   38                                                  
CONECT   14    9   26   39                                                  
CONECT   15   10   24   40                                                  
CONECT   16   11   25   41                                                  
CONECT   17   12   27   42                                                  
CONECT   18    6   10   48                                                  
CONECT   19    7   11   49                                                  
CONECT   20   12   22   50                                                  
CONECT   21   13   43   51                                                  
CONECT   22   20   44   52                                                  
CONECT   23    8   45   53                                                  
CONECT   24   15   46   50                                                  
CONECT   25   16   47   53                                                  
CONECT   26   14   48   51                                                  
CONECT   27   17   49   52                                                  
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    3                                                            
CONECT   31    4                                                            
CONECT   32    5                                                            
CONECT   33    8                                                            
CONECT   34    9                                                            
CONECT   35   10                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   13                                                            
CONECT   39   14                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   21                                                            
CONECT   44   22                                                            
CONECT   45    4   23                                                       
CONECT   46    6   24                                                       
CONECT   47    7   25                                                       
CONECT   48   18   26                                                       
CONECT   49   19   27                                                       
CONECT   50   20   24                                                       
CONECT   51   21   26                                                       
CONECT   52   22   27                                                       
CONECT   53   23   25                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  112    0
END

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3D PDB for #<Metabolite:0x0000560be233e4d0>
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SMILES for #<Metabolite:0x0000560be233e4d0>
OCOC(OC1OC(CO)C(OC2OC(O)C(OC3OC(CO)C(OC4OC(O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CO
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INCHI for #<Metabolite:0x0000560be233e4d0>
InChI=1S/C27H48O26/c28-1-5(32)8(33)23(45-4-31)53-25-16(41)11(36)19(7(3-30)47-25)49-27-17(42)12(37)20(22(44)52-27)50-24-15(40)10(35)18(6(2-29)46-24)48-26-14(39)9(34)13(38)21(43)51-26/h5-44H,1-4H2
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SynonymsNot Available
Molecular FormulaC27H48O26
Average Mass788.6544
Monoisotopic Mass788.243381708
IUPAC Name6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-1-(hydroxymethoxy)butoxy]oxan-3-yl]oxy}-2,4,5-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)oxane-2,3,4,5-tetrol
Traditional Name6-({6-[(6-{[4,5-dihydroxy-2-(hydroxymethyl)-6-[2,3,4-trihydroxy-1-(hydroxymethoxy)butoxy]oxan-3-yl]oxy}-2,4,5-trihydroxyoxan-3-yl)oxy]-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl}oxy)oxane-2,3,4,5-tetrol
CAS Registry Number34620-76-3
SMILES
OCOC(OC1OC(CO)C(OC2OC(O)C(OC3OC(CO)C(OC4OC(O)C(O)C(O)C4O)C(O)C3O)C(O)C2O)C(O)C1O)C(O)C(O)CO
InChI Identifier
InChI=1S/C27H48O26/c28-1-5(32)8(33)23(45-4-31)53-25-16(41)11(36)19(7(3-30)47-25)49-27-17(42)12(37)20(22(44)52-27)50-24-15(40)10(35)18(6(2-29)46-24)48-26-14(39)9(34)13(38)21(43)51-26/h5-44H,1-4H2
InChI KeyJAEVVUVBPPQABG-UHFFFAOYSA-N