MiMeDB: Showing metabocard for Maltulose (MMDBc0033501)

Record Information

Version

1.0

Status

Detected and Quantified

Creation Date

2021-11-19 04:51:14 UTC

Update Date

2022-08-31 22:36:27 UTC

Metabolite ID

MMDBc0033501

Metabolite Identification

Common Name

Maltulose

Description

Maltulose belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol. Maltulose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241216162D          

 46 47  0  0  0  0            999 V2000
   -4.4070    0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    2.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    0.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -2.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 44  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END


  Mrv0541 02241216162D          

 46 47  0  0  0  0            999 V2000
   -4.4070    0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9646    1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6058    2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -0.4403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -0.8411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6023   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9613   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2401   -1.5623    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8462   -0.6807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0448   -1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6858   -2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236    2.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3236   -2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434   -2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5289    2.6040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7276    2.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4872    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2084    1.4020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3619    0.9211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    0.5205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    0.8411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8044    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    2.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454    0.4403    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -0.7609    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1666   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8077   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5289   -1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9229   -0.6007    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -0.7609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7242   -1.5623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -2.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1633    2.8444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831    2.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2818    1.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    2.5238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2401    2.6842    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4454   -1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -2.7643    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5605    1.4821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 22  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 17  1  0  0  0  0
  5  6  1  0  0  0  0
  5 22  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 27 40  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 36  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 44  1  0  0  0  0
 33 34  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 44  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 46  2  0  0  0  0
 42 43  1  0  0  0  0
 44 45  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0033501

> <DATABASE_NAME>
MIME

> <SMILES>
OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)CO.OCC1OC(OC2COC(O)(CO)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/2C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h4-11,13-20H,1-3H2;5-15,17-21H,1-3H2

> <INCHI_KEY>
PLAWHUTVTLGRHT-UHFFFAOYSA-N

> <FORMULA>
C24H44O22

> <MOLECULAR_WEIGHT>
684.593

> <EXACT_MASS>
684.232423092

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.51706380220147

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_LOGP>
-4.528834963666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.100658301314551

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898053364730506

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835639020468

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.77409999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  O   UNK     0      -8.226   1.570   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -6.880   0.822   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.534   1.420   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.534   2.916   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.880   3.664   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0      -6.731   5.160   0.000  0.00  0.00           O+0
HETATM    7  O   UNK     0      -4.337   0.673   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      -4.337  -0.822   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.991  -1.570   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.991  -3.066   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.794  -3.814   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.448  -2.916   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0      -7.180  -1.271   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -5.684  -1.570   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -5.684  -3.066   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -6.880  -3.963   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -4.337   3.814   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -4.337  -3.814   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.188  -5.310   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0     -10.321   4.861   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -8.825   4.562   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.376   3.066   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -9.722   2.617   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       2.542   1.719   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       3.888   0.972   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.235   1.570   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.235   3.066   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.431   3.963   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       6.431   0.822   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       6.431  -0.673   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.778  -1.420   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       7.778  -2.916   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.974  -3.664   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      10.321  -2.767   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0       3.589  -1.121   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       5.085  -1.420   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.085  -2.916   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.888  -3.814   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       4.038   5.310   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       3.888   3.814   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.393   3.215   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       1.944   4.711   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       0.448   5.011   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       6.431  -3.664   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       6.581  -5.160   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.046   2.767   0.000  0.00  0.00           O+0
CONECT    1    2   22                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5   17                                                  
CONECT    5    4    6   22                                                  
CONECT    6    5                                                            
CONECT    7    3    8                                                       
CONECT    8    7    9   14                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   18                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   14                                                            
CONECT   14    8   13   15                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15                                                            
CONECT   17    4                                                            
CONECT   18   10   15   19                                                  
CONECT   19   18                                                            
CONECT   20   21                                                            
CONECT   21   20   22                                                       
CONECT   22    1    5   21   23                                             
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28   40                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   44                                                  
CONECT   33   32   34                                                       
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   30   35   37                                                  
CONECT   37   36   38   44                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   27   39   41                                                  
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42                                                            
CONECT   44   32   37   45                                                  
CONECT   45   44                                                            
CONECT   46   41                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

Synonyms

Not Available

Molecular Formula

C₂₄H₄₄O₂₂

Average Mass

684.593

Monoisotopic Mass

684.232423092

IUPAC Name

1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

Traditional Name

1,3,4,6-tetrahydroxy-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexan-2-one; 2-(hydroxymethyl)-6-{[4,5,6-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy}oxane-3,4,5-triol

CAS Registry Number

17606-72-3

SMILES

OCC(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C(=O)CO.OCC1OC(OC2COC(O)(CO)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/2C12H22O11/c13-1-4-6(15)8(17)9(18)11(22-4)23-5-2-21-12(20,3-14)10(19)7(5)16;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h4-11,13-20H,1-3H2;5-15,17-21H,1-3H2

InChI Key

PLAWHUTVTLGRHT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. Fatty acyl glycosides of mono- and disaccharides are compounds composed of a mono- or disaccharide moiety linked to one hydroxyl group of a fatty alcohol or of a phosphorylated alcohol (phosphoprenols), a hydroxy fatty acid or to one carboxyl group of a fatty acid (ester linkage) or to an amino alcohol.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Fatty Acyls

Sub Class

Fatty acyl glycosides

Direct Parent

Fatty acyl glycosides of mono- and disaccharides

Alternative Parents

Substituents

Fatty acyl glycoside of mono- or disaccharide
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Fatty alcohol
Acyloin
Beta-hydroxy ketone
Oxane
Alpha-hydroxy ketone
Secondary alcohol
Hemiacetal
Ketone
Polyol
Acetal
Organoheterocyclic compound
Oxacycle
Primary alcohol
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Alcohol
Organooxygen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Functional Ontology

Not Available

Physical Properties

State

Expected Solid

Predicted Properties

Property	Value	Source
logP	-4.5	ChemAxon
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	189.53 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	68.77 m³·mol⁻¹	ChemAxon
Polarizability	31.52 Å³	ChemAxon
Number of Rings	3	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_5_251) - 70eV, Positive	Not Available	2022-08-08	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-0000009000-2f3945dc71f56b629ee7	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000009000-2f3945dc71f56b629ee7	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000009000-2f3945dc71f56b629ee7	2016-06-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-001i-0000009000-ee136f47d9751ccc2b30	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-001i-0000009000-ee136f47d9751ccc2b30	2016-08-03	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-0000009000-ee136f47d9751ccc2b30	2016-08-03	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)		2022-08-22	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

FDB001175

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

Ramirez-Gaona M, Marcu A, Pon A, Guo AC, Sajed T, Wishart NA, Karu N, Djoumbou Feunang Y, Arndt D, Wishart DS: YMDB 2.0: a significantly expanded version of the yeast metabolome database. Nucleic Acids Res. 2017 Jan 4;45(D1):D440-D445. doi: 10.1093/nar/gkw1058. Epub 2016 Nov 28. [PubMed:27899612 ]

Showing metabocard for Maltulose (MMDBc0033501)

MOL for #<Metabolite:0x0000559d01a0d888>

3D MOL for #<Metabolite:0x0000559d01a0d888>

3D SDF for #<Metabolite:0x0000559d01a0d888>

3D-SDF for #<Metabolite:0x0000559d01a0d888>

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Structure for #<Metabolite:0x0000559d01a0d888>

3D Structure for #<Metabolite:0x0000559d01a0d888>