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Showing NP-Card for a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose (NP0049500)

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Record Information
Version2.0
Created at2022-03-17 21:13:31 UTC
Updated at2022-03-17 21:13:31 UTC
NP-MRD IDNP0049500
Secondary Accession NumbersNone
Natural Product Identification
Common Namea-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose
DescriptionA-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose 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. A-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose is an extremely weak basic (essentially neutral) compound (based on its pKa). Outside of the human body, a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose has been detected, but not quantified in, garden tomato. This could make a-L-arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose a potential biomarker for the consumption of these foods.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)


  Mrv0541 05061311252D          

 32 34  0  0  0  0            999 V2000
   -1.4340   -3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -3.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -4.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -4.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -0.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -2.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28  3  1  0  0  0  0
 28 16  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 31  5  1  0  0  0  0
 31 17  1  0  0  0  0
 32 14  1  0  0  0  0
 32 17  1  0  0  0  0
M  END
Download

3D MOL for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)

Download
3D SDF for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)

  Mrv0541 05061311252D          

 32 34  0  0  0  0            999 V2000
   -1.4340   -3.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6914    3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6986   -1.4856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6135   -3.1654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0342   -0.7319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1285   -3.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.4661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8546   -0.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6919   -3.7466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1902    0.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8109    2.9812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0275   -2.9930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053    0.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8848    0.6892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5426   -2.3255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.1965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7695   -4.0053    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5198    4.0431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4641   -4.5865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.2911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3396   -1.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1769   -4.4141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0107    0.1942    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5955    3.2361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8480   -2.9067    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3999    1.3566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8781   -1.5718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5492   -0.0645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2779   -2.4118    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309    2.1965    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0408    1.5291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  6  1  0  0  0  0
 10  7  1  0  0  0  0
 11  9  1  0  0  0  0
 12  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 13  1  0  0  0  0
 17 12  1  0  0  0  0
 18  1  1  0  0  0  0
 19  2  1  0  0  0  0
 20  7  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 24 11  1  0  0  0  0
 25 12  1  0  0  0  0
 26 13  1  0  0  0  0
 27 15  1  0  0  0  0
 28  3  1  0  0  0  0
 28 16  1  0  0  0  0
 29  6  1  0  0  0  0
 29 15  1  0  0  0  0
 30  4  1  0  0  0  0
 30 16  1  0  0  0  0
 31  5  1  0  0  0  0
 31 17  1  0  0  0  0
 32 14  1  0  0  0  0
 32 17  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0049500

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(OC2C(O)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2

> <INCHI_KEY>
KXPJZDSXKZWJBT-UHFFFAOYSA-N

> <FORMULA>
C17H30O15

> <MOLECULAR_WEIGHT>
474.4111

> <EXACT_MASS>
474.15847029

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_AVERAGE_POLARIZABILITY>
44.73772554156484

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.81

> <JCHEM_LOGP>
-5.843875567333333

> <ALOGPS_LOGS>
0.02

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.95380029721422

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.227524071217411

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6483773177512537

> <JCHEM_POLAR_SURFACE_AREA>
248.44999999999993

> <JCHEM_REFRACTIVITY>
94.78750000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.00e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)
Download
PDB for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)
HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0      -2.677  -6.070   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.291   6.041   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.171  -2.773   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.145  -5.909   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.755   5.565   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.797  -1.366   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.240  -7.155   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001   6.470   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.329  -1.205   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.292  -6.994   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.955   0.202   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.247   5.565   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.918  -5.587   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.050   1.447   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.518   1.287   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.013  -4.341   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.771   4.100   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.303  -7.477   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       0.970   7.547   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -0.866  -8.561   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   8.010   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0       6.234  -2.451   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       2.197  -8.240   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.487   0.363   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0       6.712   6.041   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0       3.450  -5.426   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0       2.613   2.532   0.000  0.00  0.00           O+0
HETATM   28  O   UNK     0       1.639  -2.934   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       2.892  -0.120   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.519  -4.502   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.231   4.100   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0       5.676   2.854   0.000  0.00  0.00           O+0
CONECT    1    4   18                                                       
CONECT    2    5   19                                                       
CONECT    3    6   28                                                       
CONECT    4    1    7   30                                                  
CONECT    5    2    8   31                                                  
CONECT    6    3    9   29                                                  
CONECT    7    4   10   20                                                  
CONECT    8    5   12   21                                                  
CONECT    9    6   11   22                                                  
CONECT   10    7   13   23                                                  
CONECT   11    9   14   24                                                  
CONECT   12    8   17   25                                                  
CONECT   13   10   16   26                                                  
CONECT   14   11   15   32                                                  
CONECT   15   14   27   29                                                  
CONECT   16   13   28   30                                                  
CONECT   17   12   31   32                                                  
CONECT   18    1                                                            
CONECT   19    2                                                            
CONECT   20    7                                                            
CONECT   21    8                                                            
CONECT   22    9                                                            
CONECT   23   10                                                            
CONECT   24   11                                                            
CONECT   25   12                                                            
CONECT   26   13                                                            
CONECT   27   15                                                            
CONECT   28    3   16                                                       
CONECT   29    6   15                                                       
CONECT   30    4   16                                                       
CONECT   31    5   17                                                       
CONECT   32   14   17                                                       
MASTER        0    0    0    0    0    0    0    0   32    0   68    0
END

Download
3D PDB for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)
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SMILES for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)
OCC1OC(OC2C(O)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
Download
INCHI for NP0049500 (a-L-Arabinofuranosyl-(1->2)-[a-D-mannopyranosyl-(1->6)]-D-mannose)
InChI=1S/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2
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View in JSmol
SynonymsNot Available
Chemical FormulaC17H30O15
Average Mass474.4111 Da
Monoisotopic Mass474.15847 Da
IUPAC Name3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,4,5-triol
Traditional Name3-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxane-2,4,5-triol
CAS Registry NumberNot Available
SMILES
OCC1OC(OC2C(O)OC(COC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C1O
InChI Identifier
InChI=1S/C17H30O15/c18-1-4-7(20)10(23)13(26)16(30-4)28-3-6-9(22)11(24)14(15(27)29-6)32-17-12(25)8(21)5(2-19)31-17/h4-27H,1-3H2
InChI KeyKXPJZDSXKZWJBT-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Solanum lycopersicumFooDB
    • Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
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.
KingdomOrganic compounds  
Super ClassOrganic oxygen compounds  
ClassOrganooxygen compounds  
Sub ClassCarbohydrates and carbohydrate conjugates  
Direct ParentOligosaccharides  
Alternative Parents
Substituents
  • Oligosaccharide
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Acetal
    • 

  • Hydrocarbon derivative
    • 

  • Primary alcohol
    • 

  • Alcohol
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkAliphatic heteromonocyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.8ALOGPS
logP-5.8ChemAxon
logS0.02ALOGPS
pKa (Strongest Acidic)11.23ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count15ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area248.45 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity94.79 m³·mol⁻¹ChemAxon
Polarizability44.74 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0039818  
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDFDB019469  
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound76376878  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available