MiMeDB: Showing metabocard for Maltopentaose (MMDBc0030320)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-18 00:03:22 UTC

Update Date

2022-08-31 17:43:40 UTC

Metabolite ID

MMDBc0030320

Metabolite Identification

Common Name

Maltopentaose

Description

Maltopentaose 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

MOL SDF PDB SMILES InChI


  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


  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

$$$$

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

Synonyms

Not Available

Molecular Formula

C₂₇H₄₈O₂₆

Average Mass

788.6544

Monoisotopic Mass

788.243381708

IUPAC Name

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

Traditional Name

CAS Registry Number

34620-76-3

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 Key

JAEVVUVBPPQABG-UHFFFAOYSA-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
Fatty acyl glycoside
Alkyl glycoside
O-glycosyl compound
Glycosyl compound
Fatty acyl
Oxane
Secondary alcohol
Hemiacetal
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
Hydrocarbon derivative
Primary alcohol
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Solid

Predicted Properties

Property	Value	Source
Water Solubility	222 g/L	ALOGPS
logP	-2.4	ALOGPS
logP	-9.3	ChemAxon
logS	-0.55	ALOGPS
pKa (Strongest Acidic)	10.89	ChemAxon
pKa (Strongest Basic)	-3.9	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	15	ChemAxon
Refractivity	153.15 m³·mol⁻¹	ChemAxon
Polarizability	72.78 Å³	ChemAxon
Number of Rings	4	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (TMS_1_5) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-5915508800-72f2c791ff202b0e61ec	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03ka-9808504100-6d0970d33d0af715b357	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-01t9-4906402100-2f9197699db34da82a13	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00or-9202103500-7dde14354b2a9eb056c7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-016r-9706202500-0bff88fde726e717e7c7	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9737100000-f02b4799d7b5f18dfb46	2015-09-15	View Spectrum
MS	Mass Spectrum (Electron Ionization)	Not Available	2022-08-06	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-23	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Feces

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

Reaction ID	Precursor	Product	Enzyme	Reaction Type	Data Source	Reference
MMDBr0003922	Water	D-Fructose	Not Available	Alpha-Amylase	VMH	385176 8528071 890964
MMDBr0003923	Water	D-Glucose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	385176 8528071 890964
MMDBr0003928	Water	D-Fructose	Not Available	Alpha-Amylase	VMH	385176 8528071 890964
MMDBr0003929	Water	D-Glucose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	385176 8528071 890964
MMDBr0007715	D-Maltose	D-Glucose	Not Available	Amylomaltase (maltotetraose)	VMH	30371894
MMDBr0007716	D-Maltose	D-Glucose	Not Available	Amylomaltase (maltopentaose)	VMH	30371894
MMDBr0007906	Maltopentaose	Glucose 1-phosphate	Not Available	Maltodextrin phosphorylase (maltopentaose)	VMH	30371894
MMDBr0007907	Maltohexaose	Glucose 1-phosphate	Not Available	Maltodextrin phosphorylase (maltohexaose)	VMH	30371894
MMDBr0008106	Water	D-Glucose	Not Available	Maltodextrin glucosidase (maltopentaose)	VMH	30371894
MMDBr0008107	Water	D-Glucose	Not Available	Maltodextrin glucosidase (maltohexaose)	VMH	30371894
MMDBr0010636	Water	D-Fructose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894
MMDBr0010637	Water	D-Glucose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894
MMDBr0010638	Water	D-Fructose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894
MMDBr0010639	Water	D-Glucose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894

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
Bacteria	Proteobacteria	100	Human feces; Human sputum; Pig ; Human ; Human pleural fluid plaque; Human dental plaque; Human nasal swab; Human stool; Human feces; pleural fluid plaque; bal	Unknown; Metabolic reconstruction
Bacteria	Firmicutes	283	Human feces; Human pleural fluid plaque; Pig ; Human ; Human urine; Human mucosa; Cattle ; Human stool; Human saliva	Metabolic reconstruction
Bacteria	Actinobacteria	101	Human feces; Human sputum; Human bronchial brush; Human nasopharyngeal swab; Human pleural fluid plaque; Human dental plaque; Human ; Human supragingival plaque; Human mucosa; Human subgingival plaque; Human saliva	Metabolic reconstruction
Bacteria	Verrucomicrobia	1	Human ; Human feces	Metabolic reconstruction
Bacteria	Bacteroidetes	118	Human feces; Human appendix biopsy; Human ; Human stool; Human saliva; Human gastric fluid; Human urine; Human subgingival plaque	Metabolic reconstruction
Bacteria	Synergistetes	3	Human feces	Metabolic reconstruction
Bacteria	Fusobacteria	20	Human feces; Human	Metabolic reconstruction
Bacteria	Candidatus melainabacteria	1	Human feces	Metabolic reconstruction
Bacteria	Planctomycetes	1	Human feces	Metabolic reconstruction

Exposure Sources

Source Type	Source Sub-type	Species	Data Source	Reference

Host Biospecimen and Location

Host and Biospecimen	Status	Mean	Std	Min	Max	Units	Age	Sex	Health Condition	Data Source	Reference
Human Feces	Detected but not Quantified									HMDB

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

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Noronha A, Modamio J, Jarosz Y, Guerard E, Sompairac N, Preciat G, Danielsdottir AD, Krecke M, Merten D, Haraldsdottir HS, Heinken A, Heirendt L, Magnusdottir S, Ravcheev DA, Sahoo S, Gawron P, Friscioni L, Garcia B, Prendergast M, Puente A, Rodrigues M, Roy A, Rouquaya M, Wiltgen L, Zagare A, John E, Krueger M, Kuperstein I, Zinovyev A, Schneider R, Fleming RMT, Thiele I: The Virtual Metabolic Human database: integrating human and gut microbiome metabolism with nutrition and disease. Nucleic Acids Res. 2019 Jan 8;47(D1):D614-D624. doi: 10.1093/nar/gky992. [PubMed:30371894 ]

Showing metabocard for Maltopentaose (MMDBc0030320)

MOL for #<Metabolite:0x000055d24ae108d0>

3D MOL for #<Metabolite:0x000055d24ae108d0>

3D SDF for #<Metabolite:0x000055d24ae108d0>

3D-SDF for #<Metabolite:0x000055d24ae108d0>

PDB for #<Metabolite:0x000055d24ae108d0>

3D PDB for #<Metabolite:0x000055d24ae108d0>

SMILES for #<Metabolite:0x000055d24ae108d0>

INCHI for #<Metabolite:0x000055d24ae108d0>

Structure for #<Metabolite:0x000055d24ae108d0>

3D Structure for #<Metabolite:0x000055d24ae108d0>