MiMeDB: Showing metabocard for Maltoheptaose (MMDBc0030149)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-17 23:55:52 UTC

Update Date

2022-08-31 17:40:10 UTC

Metabolite ID

MMDBc0030149

Metabolite Identification

Common Name

Maltoheptaose

Description

Maltoheptaose is a member of the chemical class known as Hexose Oligosaccharides. These are oligosaccharides in which the saccharide units are hexoses.

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 08131209402D          

113119  0  0  0  0            999 V2000
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   -3.6696   -0.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3995   -1.1453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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113 42  1  0  0  0  0
M  END


  Mrv0541 08131209402D          

113119  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
MMDBc0030149

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C42H72O36/c43-1-8-15(49)21(55)27(61)36(67-8)66-7-14-32(74-37-28(62)22(56)16(50)9(2-44)68-37)34(76-39-30(64)24(58)18(52)11(4-46)70-39)35(77-40-31(65)25(59)19(53)12(5-47)71-40)42(73-14)78-41-33(26(60)20(54)13(6-48)72-41)75-38-29(63)23(57)17(51)10(3-45)69-38/h8-65H,1-7H2/t8-,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+,37-,38-,39-,40-,41-,42?/m1/s1

> <INCHI_KEY>
WWDPIUOBYLGGIJ-KIXFCQHQSA-N

> <FORMULA>
C42H72O36

> <MOLECULAR_WEIGHT>
1152.9995

> <EXACT_MASS>
1152.380328696

> <JCHEM_ACCEPTOR_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
105.74441926465866

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
23

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.22

> <JCHEM_LOGP>
-13.557553092

> <ALOGPS_LOGS>
-0.21

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.003310800763828

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.61476460241674

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6786228429227883

> <JCHEM_POLAR_SURFACE_AREA>
585.2800000000003

> <JCHEM_REFRACTIVITY>
230.40320000000028

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.06e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 13-AUG-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-AUG-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  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  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+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  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   70  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   71  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   72  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   73  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   74  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   76  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   77  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+0
HETATM   78  O   UNK     0       0.000   0.000   0.000  0.00  0.00           O+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
HETATM   98  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  101  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  106  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  107  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  108  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  109  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  110  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
HETATM  113  H   UNK     0       0.000   0.000   0.000  0.00  0.00           H+0
CONECT    1    8   43                                                       
CONECT    2    9   44                                                       
CONECT    3   10   45                                                       
CONECT    4   11   46                                                       
CONECT    5   12   47                                                       
CONECT    6   13   48                                                       
CONECT    7   14   66                                                       
CONECT    8    1   15   67   79                                             
CONECT    9    2   16   68   80                                             
CONECT   10    3   17   69   81                                             
CONECT   11    4   18   70   82                                             
CONECT   12    5   19   71   83                                             
CONECT   13    6   20   72   84                                             
CONECT   14    7   32   73   85                                             
CONECT   15    8   21   49   86                                             
CONECT   16    9   22   50   87                                             
CONECT   17   10   23   51   88                                             
CONECT   18   11   24   52   89                                             
CONECT   19   12   25   53   90                                             
CONECT   20   13   26   54   91                                             
CONECT   21   15   27   55   92                                             
CONECT   22   16   28   56   93                                             
CONECT   23   17   29   57   94                                             
CONECT   24   18   30   58   95                                             
CONECT   25   19   31   59   96                                             
CONECT   26   20   33   60   97                                             
CONECT   27   21   36   61   98                                             
CONECT   28   22   37   62   99                                             
CONECT   29   23   38   63  100                                             
CONECT   30   24   39   64  101                                             
CONECT   31   25   40   65  102                                             
CONECT   32   14   34   74  103                                             
CONECT   33   26   41   75  104                                             
CONECT   34   32   35   76  105                                             
CONECT   35   34   42   77  106                                             
CONECT   36   27   66   67  107                                             
CONECT   37   28   68   74  108                                             
CONECT   38   29   69   75  109                                             
CONECT   39   30   70   76  110                                             
CONECT   40   31   71   77  111                                             
CONECT   41   33   72   78  112                                             
CONECT   42   35   73   78  113                                             
CONECT   43    1                                                            
CONECT   44    2                                                            
CONECT   45    3                                                            
CONECT   46    4                                                            
CONECT   47    5                                                            
CONECT   48    6                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   22                                                            
CONECT   57   23                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   29                                                            
CONECT   64   30                                                            
CONECT   65   31                                                            
CONECT   66    7   36                                                       
CONECT   67    8   36                                                       
CONECT   68    9   37                                                       
CONECT   69   10   38                                                       
CONECT   70   11   39                                                       
CONECT   71   12   40                                                       
CONECT   72   13   41                                                       
CONECT   73   14   42                                                       
CONECT   74   32   37                                                       
CONECT   75   33   38                                                       
CONECT   76   34   39                                                       
CONECT   77   35   40                                                       
CONECT   78   41   42                                                       
CONECT   79    8                                                            
CONECT   80    9                                                            
CONECT   81   10                                                            
CONECT   82   11                                                            
CONECT   83   12                                                            
CONECT   84   13                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   17                                                            
CONECT   89   18                                                            
CONECT   90   19                                                            
CONECT   91   20                                                            
CONECT   92   21                                                            
CONECT   93   22                                                            
CONECT   94   23                                                            
CONECT   95   24                                                            
CONECT   96   25                                                            
CONECT   97   26                                                            
CONECT   98   27                                                            
CONECT   99   28                                                            
CONECT  100   29                                                            
CONECT  101   30                                                            
CONECT  102   31                                                            
CONECT  103   32                                                            
CONECT  104   33                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   36                                                            
CONECT  108   37                                                            
CONECT  109   38                                                            
CONECT  110   39                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   42                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  238    0
END

Synonyms

Value	Source
Maltoheptaose, (D-glucose)-isomer	MeSH

Molecular Formula

C₄₂H₇₂O₃₆

Average Mass

1152.9995

Monoisotopic Mass

1152.380328696

IUPAC Name

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

Traditional Name

CAS Registry Number

1980-14-9

SMILES

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

InChI Identifier

InChI=1S/C42H72O36/c43-1-8-15(49)21(55)27(61)36(67-8)66-7-14-32(74-37-28(62)22(56)16(50)9(2-44)68-37)34(76-39-30(64)24(58)18(52)11(4-46)70-39)35(77-40-31(65)25(59)19(53)12(5-47)71-40)42(73-14)78-41-33(26(60)20(54)13(6-48)72-41)75-38-29(63)23(57)17(51)10(3-45)69-38/h8-65H,1-7H2/t8-,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+,37-,38-,39-,40-,41-,42?/m1/s1

InChI Key

WWDPIUOBYLGGIJ-KIXFCQHQSA-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
O-glycosyl compound
Glycosyl compound
Oxane
Secondary alcohol
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

Expected Solid

Predicted Properties

Property	Value	Source
Water Solubility	706 g/L	ALOGPS
logP	-2.2	ALOGPS
logP	-14	ChemAxon
logS	-0.21	ALOGPS
pKa (Strongest Acidic)	11.61	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	36	ChemAxon
Hydrogen Donor Count	23	ChemAxon
Polar Surface Area	585.28 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	230.4 m³·mol⁻¹	ChemAxon
Polarizability	105.74 Å³	ChemAxon
Number of Rings	7	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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-024u-0803004089-2955f4c5e5fb705c4c04	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-004i-0301002094-231acbde152f88823ece	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004i-1500003092-e0f17fdd56db47a1a4cc	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0ff9-1712000196-bc7c5fe02e4ed7a71344	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-05e9-1902021044-f4aaa03683985cd3d172	2015-09-15	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-4201000091-c8c8031a52d7ac0bd505	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
MMDBr0003936	Water	D-Fructose	Not Available	Alpha-Amylase	VMH	385176 8528071 890964
MMDBr0003937	Water	D-Glucose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	385176 8528071 890964
MMDBr0007717	D-Maltose	D-Glucose	Not Available	Amylomaltase (maltohexaose)	VMH	30371894
MMDBr0007908	Maltoheptaose	Glucose 1-phosphate	Not Available	Maltodextrin phosphorylase (maltoheptaose)	VMH	30371894
MMDBr0008108	Water	D-Glucose	Not Available	Maltodextrin glucosidase (maltoheptaose)	VMH	30371894
MMDBr0010632	Maltononaose	D-Fructose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894
MMDBr0010633	Maltononaose	D-Glucose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894
MMDBr0010634	Water	D-Fructose	Amylase, alpha 1a (salivary)	Alpha-Amylase	VMH	30371894
MMDBr0010635	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

3037125

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 Maltoheptaose (MMDBc0030149)

MOL for #<Metabolite:0x00007f5a8c98eca0>

3D MOL for #<Metabolite:0x00007f5a8c98eca0>

3D SDF for #<Metabolite:0x00007f5a8c98eca0>

3D-SDF for #<Metabolite:0x00007f5a8c98eca0>

PDB for #<Metabolite:0x00007f5a8c98eca0>

3D PDB for #<Metabolite:0x00007f5a8c98eca0>

SMILES for #<Metabolite:0x00007f5a8c98eca0>

INCHI for #<Metabolite:0x00007f5a8c98eca0>

Structure for #<Metabolite:0x00007f5a8c98eca0>

3D Structure for #<Metabolite:0x00007f5a8c98eca0>