NP-MRD: Showing NP-Card for Kojibiose (NP0086499)

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Record Information

Version

2.0

Created at

2022-05-11 16:22:28 UTC

Updated at

2022-05-11 16:22:28 UTC

NP-MRD ID

NP0086499

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kojibiose

Description

Kojibiose 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. Kojibiose is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305221919582D          

 69 71  0  0  0  0            999 V2000
   -0.7753    3.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4755   -1.7696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    2.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.6834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1701   -2.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504   -2.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9859   -1.5109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6066    1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0609    1.8472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3516    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4734    0.5776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5010   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7753    3.9097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8366   -0.0898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4079    0.6815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6934    0.2690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4066   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1211   -0.9685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2645   -0.5560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1224    0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6921   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5500   -0.9685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3860   -6.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -5.9920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0443   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5281   -6.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9570   -6.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2426   -7.2295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6715   -8.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2426   -8.0545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6153   -4.7545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6153   -7.2295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  4  1  0  0  0  0
  6  5  1  0  0  0  0
  7  6  1  0  0  0  0
  9  3  1  0  0  0  0
  9  8  1  0  0  0  0
 10  8  1  0  0  0  0
 11 10  1  0  0  0  0
 12  7  1  0  0  0  0
 13  1  1  0  0  0  0
 14  2  1  0  0  0  0
 15  3  1  0  0  0  0
 16  5  1  0  0  0  0
 17  6  1  0  0  0  0
 18  7  1  0  0  0  0
 19  8  1  0  0  0  0
 20 11  1  0  0  0  0
 21  4  1  0  0  0  0
 21 12  1  0  0  0  0
 22  9  1  0  0  0  0
 22 11  1  0  0  0  0
 23 10  1  0  0  0  0
 23 12  1  0  0  0  0
 26 24  1  0  0  0  0
 27 25  1  0  0  0  0
 28 27  1  0  0  0  0
 29 26  1  0  0  0  0
 30 28  1  0  0  0  0
 31 29  1  0  0  0  0
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 33 31  1  0  0  0  0
 34 33  1  0  0  0  0
 35 32  1  0  0  0  0
 36 24  1  0  0  0  0
 37 25  1  0  0  0  0
 38 28  1  0  0  0  0
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 40 30  1  0  0  0  0
 41 31  1  0  0  0  0
 42 32  1  0  0  0  0
 43 34  1  0  0  0  0
 44 26  1  0  0  0  0
 44 34  1  0  0  0  0
 45 27  1  0  0  0  0
 45 35  1  0  0  0  0
 46 33  1  0  0  0  0
 46 35  1  0  0  0  0
 50 47  1  0  0  0  0
 51 48  1  0  0  0  0
 52 49  1  0  0  0  0
 53 50  1  0  0  0  0
 54 51  1  0  0  0  0
 54 53  1  0  0  0  0
 55 52  1  0  0  0  0
 56 55  1  0  0  0  0
 57 56  1  0  0  0  0
 58 57  1  0  0  0  0
 59 47  1  0  0  0  0
 60 48  2  0  0  0  0
 61 49  1  0  0  0  0
 62 50  1  0  0  0  0
 63 53  1  0  0  0  0
 64 54  1  0  0  0  0
 65 55  1  0  0  0  0
 66 56  1  0  0  0  0
 67 57  1  0  0  0  0
 68 51  1  0  0  0  0
 68 58  1  0  0  0  0
 69 52  1  0  0  0  0
 69 58  1  0  0  0  0
M  END

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
    0.2485    3.3680    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0250    2.8036   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652305221919582D          

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M  END
> <DATABASE_ID>
NP0086499

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C=O.OCC(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/3C12H22O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12;13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2*3-20H,1-2H2;2,4-13,15-21H,1,3H2

> <INCHI_KEY>
QDIWXKQRIPFNEA-UHFFFAOYSA-N

> <FORMULA>
C36H66O33

> <MOLECULAR_WEIGHT>
1026.8894

> <EXACT_MASS>
1026.348634638

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
32.130791609849766

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-2.97

> <JCHEM_LOGP>
-4.703374863666666

> <ALOGPS_LOGS>
0.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.176367169356515

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.270258858528202

> <JCHEM_PKA_STRONGEST_BASIC>
-2.974507017417194

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.09e+02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 22-MAY-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   22-MAY-19         0                                  
HETATM    1  C   UNK     0      -1.447   5.758   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.754  -3.303   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.114   4.988   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.223  -3.142   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.318  -4.388   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.214  -4.227   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.840  -2.820   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.132   2.543   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.114   3.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.656   1.078   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.884   1.078   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.935  -1.574   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.447   7.298   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -3.659  -2.057   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0       1.220   5.758   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -0.944  -5.795   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0       2.119  -5.473   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0       3.372  -2.659   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0       2.597   3.019   0.000  0.00  0.00           O+0
HETATM   20  O   UNK     0      -1.789  -0.168   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0      -0.596  -1.735   0.000  0.00  0.00           O+0
HETATM   22  O   UNK     0      -1.359   2.543   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       1.562  -0.168   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.561   1.272   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.559   2.812   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      16.228   0.502   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.559   1.272   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.226   0.502   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.894   1.272   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.226  -1.038   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.560   0.502   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.559  -1.808   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      13.560  -1.038   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      14.894  -1.808   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.893  -1.038   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.895   0.502   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      10.893   3.582   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       6.892   1.272   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      14.894   2.812   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       6.892  -1.808   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0      12.227   1.272   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       9.559  -3.348   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      14.894  -3.348   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      16.228  -1.038   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0      10.893   0.502   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      12.227  -1.808   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -6.320 -12.725   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.986 -11.185   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.683 -13.495   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.987 -13.495   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -0.986 -12.725   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.349 -12.725   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.653 -12.725   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.319 -13.495   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.349 -11.185   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       3.015 -10.415   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.682 -11.185   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       1.682 -12.725   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      -7.654 -13.495   0.000  0.00  0.00           O+0
HETATM   60  O   UNK     0      -2.319 -10.415   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0       7.016 -12.725   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0      -4.987 -15.035   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0      -3.653 -11.185   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0      -2.319 -15.035   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0       5.683 -10.415   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0       3.015  -8.875   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.348 -10.415   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0       0.348 -13.495   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0       3.015 -13.495   0.000  0.00  0.00           O+0
CONECT    1    3   13                                                       
CONECT    2    4   14                                                       
CONECT    3    1    9   15                                                  
CONECT    4    2    5   21                                                  
CONECT    5    4    6   16                                                  
CONECT    6    5    7   17                                                  
CONECT    7    6   12   18                                                  
CONECT    8    9   10   19                                                  
CONECT    9    3    8   22                                                  
CONECT   10    8   11   23                                                  
CONECT   11   10   20   22                                                  
CONECT   12    7   21   23                                                  
CONECT   13    1                                                            
CONECT   14    2                                                            
CONECT   15    3                                                            
CONECT   16    5                                                            
CONECT   17    6                                                            
CONECT   18    7                                                            
CONECT   19    8                                                            
CONECT   20   11                                                            
CONECT   21    4   12                                                       
CONECT   22    9   11                                                       
CONECT   23   10   12                                                       
CONECT   24   26   36                                                       
CONECT   25   27   37                                                       
CONECT   26   24   29   44                                                  
CONECT   27   25   28   45                                                  
CONECT   28   27   30   38                                                  
CONECT   29   26   31   39                                                  
CONECT   30   28   32   40                                                  
CONECT   31   29   33   41                                                  
CONECT   32   30   35   42                                                  
CONECT   33   31   34   46                                                  
CONECT   34   33   43   44                                                  
CONECT   35   32   45   46                                                  
CONECT   36   24                                                            
CONECT   37   25                                                            
CONECT   38   28                                                            
CONECT   39   29                                                            
CONECT   40   30                                                            
CONECT   41   31                                                            
CONECT   42   32                                                            
CONECT   43   34                                                            
CONECT   44   26   34                                                       
CONECT   45   27   35                                                       
CONECT   46   33   35                                                       
CONECT   47   50   59                                                       
CONECT   48   51   60                                                       
CONECT   49   52   61                                                       
CONECT   50   47   53   62                                                  
CONECT   51   48   54   68                                                  
CONECT   52   49   55   69                                                  
CONECT   53   50   54   63                                                  
CONECT   54   51   53   64                                                  
CONECT   55   52   56   65                                                  
CONECT   56   55   57   66                                                  
CONECT   57   56   58   67                                                  
CONECT   58   57   68   69                                                  
CONECT   59   47                                                            
CONECT   60   48                                                            
CONECT   61   49                                                            
CONECT   62   50                                                            
CONECT   63   53                                                            
CONECT   64   54                                                            
CONECT   65   55                                                            
CONECT   66   56                                                            
CONECT   67   57                                                            
CONECT   68   51   58                                                       
CONECT   69   52   58                                                       
MASTER        0    0    0    0    0    0    0    0   69    0  142    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₆₆O₃₃

Average Mass

1026.8894 Da

Monoisotopic Mass

1026.34863 Da

IUPAC Name

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

Traditional Name

2-{[5-(1,2-dihydroxyethyl)-2,4-dihydroxyoxolan-3-yl]oxy}-6-(hydroxymethyl)oxane-3,4,5-triol; 3,4,5,6-tetrahydroxy-2-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}hexanal; sophorose

CAS Registry Number

Not Available

SMILES

OCC(O)C(O)C(O)C(OC1OC(CO)C(O)C(O)C1O)C=O.OCC(O)C1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C1O.OCC1OC(O)C(OC2OC(CO)C(O)C(O)C2O)C(O)C1O

InChI Identifier

InChI=1S/3C12H22O11/c13-1-3(15)9-8(19)10(11(20)22-9)23-12-7(18)6(17)5(16)4(2-14)21-12;13-1-3-6(16)8(18)10(11(20)21-3)23-12-9(19)7(17)5(15)4(2-14)22-12;13-1-4(16)7(17)8(18)5(2-14)22-12-11(21)10(20)9(19)6(3-15)23-12/h2*3-20H,1-2H2;2,4-13,15-21H,1,3H2

InChI Key

QDIWXKQRIPFNEA-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Anas platyrhynchos	FooDB	FooDB
Anatidae	FooDB	FooDB
Anser anser	FooDB	FooDB
Bison bison	FooDB	FooDB
Bos taurus	FooDB	FooDB
Bos taurus X Bison bison	FooDB	FooDB
Bubalus bubalis	FooDB	FooDB
Capra aegagrus hircus	FooDB	FooDB
Cervidae	FooDB	FooDB
Cervus canadensis	FooDB	FooDB
Columba	FooDB	FooDB
Columbidae	FooDB	FooDB
Dromaius novaehollandiae	FooDB	FooDB
Equus caballus	FooDB	FooDB
Gallus gallus	FooDB	FooDB
Lagopus muta	FooDB	FooDB
Leporidae	FooDB	FooDB
Lepus timidus	FooDB	FooDB
Melanitta fusca	FooDB	FooDB
Meleagris gallopavo	FooDB	FooDB
Numida meleagris	FooDB	FooDB
Odocoileus	FooDB	FooDB
Oryctolagus	FooDB	FooDB
Ovis aries	FooDB	FooDB
Phasianidae	FooDB	FooDB
Phasianus colchicus	FooDB	FooDB
Struthio camelus	FooDB	FooDB
Sus scrofa	FooDB	FooDB
Sus scrofa domestica	FooDB	FooDB

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
Beta-hydroxy aldehyde
Oxane
Tetrahydrofuran
Secondary alcohol
Hemiacetal
Acetal
Organoheterocyclic compound
Oxacycle
Polyol
Primary alcohol
Organooxygen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organic oxygen compound
Aldehyde
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Not Available

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	-3	ALOGPS
logP	-4.7	ChemAxon
logS	0.25	ALOGPS
pKa (Strongest Acidic)	11.27	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	17	ChemAxon
Refractivity	68.34 m³·mol⁻¹	ChemAxon
Polarizability	32.13 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001143

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Kojibiose

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kojibiose (NP0086499)

MOL for NP0086499 (Kojibiose)

3D MOL for NP0086499 (Kojibiose)

3D SDF for NP0086499 (Kojibiose)

3D-SDF for NP0086499 (Kojibiose)

PDB for NP0086499 (Kojibiose)

3D PDB for NP0086499 (Kojibiose)

SMILES for NP0086499 (Kojibiose)

INCHI for NP0086499 (Kojibiose)

Structure for NP0086499 (Kojibiose)

3D Structure for NP0086499 (Kojibiose)