MiMeDB: Showing metabocard for Mannotetraose (MMDBc0057086)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2022-07-26 19:02:50 UTC

Update Date

2022-08-12 20:09:50 UTC

Metabolite ID

MMDBc0057086

Metabolite Identification

Common Name

Mannotetraose

Description

Structure

MOL SDF PDB SMILES InChI

3082008
  Mrv0541 02241222392D          

 45 48  0  0  1  0            999 V2000
    7.0944   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234    1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9524   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 22  2  1  6  0  0  0
 27  2  1  1  0  0  0
 23  3  1  6  0  0  0
 28  3  1  6  0  0  0
 25  4  1  1  0  0  0
 31  4  1  1  0  0  0
  5 27  1  0  0  0  0
  5 37  1  0  0  0  0
  6 28  1  0  0  0  0
  6 38  1  0  0  0  0
 24  7  1  1  0  0  0
  8 31  1  0  0  0  0
  8 42  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  1  0  0  0
 32 11  1  6  0  0  0
 33 12  1  1  0  0  0
 34 13  1  6  0  0  0
 35 14  1  1  0  0  0
 36 15  1  6  0  0  0
 16 39  1  0  0  0  0
 40 17  1  6  0  0  0
 41 18  1  1  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 39  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 43  1  6  0  0  0
 38 44  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 45  1  6  0  0  0
M  END

3082008
  Mrv0541 02241222392D          

 45 48  0  0  1  0            999 V2000
    7.0944   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -1.3159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9509   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5220    0.7466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3799    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -0.0784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089    3.2217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8089   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0930   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    2.3967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -2.5534    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -1.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2365   -2.9659    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9524    1.1592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3814   -0.4909    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6655   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -0.0784    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6655   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3799   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2365   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0944    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -0.0784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.0944    1.9842    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8075   -0.4909    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8089    2.3967    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5234   -1.3159    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8075   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234    1.9842    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -1.7284    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5234    1.1592    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3799   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379   -1.7284    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9524   -1.3159    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9524   -0.4909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5220   -2.5534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2379    0.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6668   -0.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 26  1  0  0  0  0
 22  2  1  6  0  0  0
 27  2  1  1  0  0  0
 23  3  1  6  0  0  0
 28  3  1  6  0  0  0
 25  4  1  1  0  0  0
 31  4  1  1  0  0  0
  5 27  1  0  0  0  0
  5 37  1  0  0  0  0
  6 28  1  0  0  0  0
  6 38  1  0  0  0  0
 24  7  1  1  0  0  0
  8 31  1  0  0  0  0
  8 42  1  0  0  0  0
 29  9  1  6  0  0  0
 30 10  1  1  0  0  0
 32 11  1  6  0  0  0
 33 12  1  1  0  0  0
 34 13  1  6  0  0  0
 35 14  1  1  0  0  0
 36 15  1  6  0  0  0
 16 39  1  0  0  0  0
 40 17  1  6  0  0  0
 41 18  1  1  0  0  0
 19 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 39  1  6  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 32  1  0  0  0  0
 30 33  1  0  0  0  0
 31 34  1  0  0  0  0
 32 35  1  0  0  0  0
 33 36  1  0  0  0  0
 34 40  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  1  0  0  0  0
 37 43  1  6  0  0  0
 38 44  1  1  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 45  1  6  0  0  0
M  END
> <DATABASE_ID>
MMDBc0057086

> <DATABASE_NAME>
MIME

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)21(39-5)43-19-12(32)8(4-28)42-24(45-23-18(38)15(35)11(31)7(3-27)41-23)20(19)44-22-17(37)14(34)10(30)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1

> <INCHI_KEY>
RNDXVZITNYDUMC-YLYXQHNGSA-N

> <FORMULA>
C24H42O21

> <MOLECULAR_WEIGHT>
666.5777

> <EXACT_MASS>
666.221858406

> <JCHEM_ACCEPTOR_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
61.47109460946706

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
14

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.60

> <JCHEM_LOGP>
-8.245046155

> <ALOGPS_LOGS>
-0.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.192783681438296

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.75413664455788

> <JCHEM_PKA_STRONGEST_BASIC>
-3.64837974331335

> <JCHEM_POLAR_SURFACE_AREA>
347.83000000000004

> <JCHEM_REFRACTIVITY>
133.16329999999988

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.65e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 3082008                                           
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      13.243  -2.456   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0       9.242  -0.146   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      11.909   1.394   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      14.577  -0.146   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0       7.908  -2.456   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0      14.577   1.394   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0       9.242  -3.226   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      17.244  -0.146   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0       6.574   1.394   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0      11.909   4.474   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       3.907  -0.146   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      14.577   6.014   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      14.577  -3.226   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0       3.907  -3.226   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      17.244   4.474   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.243  -5.536   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      17.244  -4.766   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      19.911  -3.226   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       7.908  -5.536   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      18.578   2.164   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      21.245  -0.916   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.576  -0.916   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.909  -0.146   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.576  -2.456   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.243  -0.916   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.909  -3.226   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       7.908  -0.916   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      13.243   2.164   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.574  -0.146   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      13.243   3.704   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      15.910  -0.916   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.241  -0.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      14.577   4.474   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.910  -2.456   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.241  -2.456   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.910   3.704   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.574  -3.226   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.910   2.164   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.909  -4.766   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.244  -3.226   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.578  -2.456   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      18.578  -0.916   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.574  -4.766   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.244   1.394   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      19.911  -0.146   0.000  0.00  0.00           C+0
CONECT    1   25   26                                                       
CONECT    2   22   27                                                       
CONECT    3   23   28                                                       
CONECT    4   25   31                                                       
CONECT    5   27   37                                                       
CONECT    6   28   38                                                       
CONECT    7   24                                                            
CONECT    8   31   42                                                       
CONECT    9   29                                                            
CONECT   10   30                                                            
CONECT   11   32                                                            
CONECT   12   33                                                            
CONECT   13   34                                                            
CONECT   14   35                                                            
CONECT   15   36                                                            
CONECT   16   39                                                            
CONECT   17   40                                                            
CONECT   18   41                                                            
CONECT   19   43                                                            
CONECT   20   44                                                            
CONECT   21   45                                                            
CONECT   22    2   23   24                                                  
CONECT   23    3   22   25                                                  
CONECT   24    7   22   26                                                  
CONECT   25    1    4   23                                                  
CONECT   26    1   24   39                                                  
CONECT   27    2    5   29                                                  
CONECT   28    3    6   30                                                  
CONECT   29    9   27   32                                                  
CONECT   30   10   28   33                                                  
CONECT   31    4    8   34                                                  
CONECT   32   11   29   35                                                  
CONECT   33   12   30   36                                                  
CONECT   34   13   31   40                                                  
CONECT   35   14   32   37                                                  
CONECT   36   15   33   38                                                  
CONECT   37    5   35   43                                                  
CONECT   38    6   36   44                                                  
CONECT   39   16   26                                                       
CONECT   40   17   34   41                                                  
CONECT   41   18   40   42                                                  
CONECT   42    8   41   45                                                  
CONECT   43   19   37                                                       
CONECT   44   20   38                                                       
CONECT   45   21   42                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₄₂O₂₁

Average Mass

666.5777

Monoisotopic Mass

666.221858406

IUPAC Name

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

Traditional Name

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

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C24H42O21/c25-1-5-9(29)13(33)16(36)21(39-5)43-19-12(32)8(4-28)42-24(45-23-18(38)15(35)11(31)7(3-27)41-23)20(19)44-22-17(37)14(34)10(30)6(2-26)40-22/h5-38H,1-4H2/t5-,6-,7-,8-,9-,10-,11-,12-,13+,14+,15+,16+,17+,18+,19+,20+,21-,22-,23-,24-/m1/s1

InChI Key

RNDXVZITNYDUMC-YLYXQHNGSA-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	365 g/L	ALOGPS
logP	-2.6	ALOGPS
logP	-8.2	ChemAxon
logS	-0.26	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	21	ChemAxon
Hydrogen Donor Count	14	ChemAxon
Polar Surface Area	347.83 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	133.16 m³·mol⁻¹	ChemAxon
Polarizability	61.47 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 LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-052r-0207945000-bfb56b84af4a220b76d3	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000f-0109620000-4234d5d7ff214a48675a	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0109211000-c3fc1a4a77c7377940e0	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0frb-0205879000-d90e0325ca449a19bba9	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h51-0629875000-38e49aee4df0e568bf35	2016-09-12	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0059-2918320000-cc86e97294df043e6445	2016-09-12	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-18	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Not Available

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

Not Available

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
Eukaryota/Fungi	Ascomycota	1	Human feces; Human saliva	Unknown

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

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

3082008

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

General References

Kaya T, Aikawa M, Matsumoto T: Purification and properties of alpha-mannosidase from bakers' yeast. J Biochem. 1977 Nov;82(5):1443-9. doi: 10.1093/oxfordjournals.jbchem.a131832. [PubMed:338603 ]
Scheer M, Grote A, Chang A, Schomburg I, Munaretto C, Rother M, Sohngen C, Stelzer M, Thiele J, Schomburg D: BRENDA, the enzyme information system in 2011. Nucleic Acids Res. 2011 Jan;39(Database issue):D670-6. doi: 10.1093/nar/gkq1089. Epub 2010 Nov 9. [PubMed:21062828 ]

Showing metabocard for Mannotetraose (MMDBc0057086)

MOL for #<Metabolite:0x00007fecec63db80>

3D MOL for #<Metabolite:0x00007fecec63db80>

3D SDF for #<Metabolite:0x00007fecec63db80>

3D-SDF for #<Metabolite:0x00007fecec63db80>

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Structure for #<Metabolite:0x00007fecec63db80>

3D Structure for #<Metabolite:0x00007fecec63db80>