NP-MRD: Showing NP-Card for Galabiose (NP0045484)

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Record Information

Version

2.0

Created at

2022-03-17 19:20:45 UTC

Updated at

2022-03-17 19:20:45 UTC

NP-MRD ID

NP0045484

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Galabiose

Description

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

Structure

MOL SDF PDB SMILES InChI


  Mrv0541 02241220162D          

 46 47  0  0  0  0            999 V2000
    6.5994   -1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -2.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -1.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    2.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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 37  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 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 45  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END


  Mrv0541 02241220162D          

 46 47  0  0  0  0            999 V2000
    6.5994   -1.1957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9390   -1.6909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -1.2786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6197   -1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7019   -2.5978    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1971   -0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4546    0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7120    1.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695    0.8662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5571    0.2058    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.7011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942   -0.6182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8771   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2168   -1.9382    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5368    2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7942    1.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.4334    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3920    2.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7317    2.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3091    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5673    1.0314    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5673   -1.7731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2269   -2.2683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -1.8560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5469   -2.3506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4648   -3.1760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9695   -1.0306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120   -0.7011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    0.1237    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4546    0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971    0.2888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6096   -0.3709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1971   -1.2786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717   -1.1957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2895   -2.0203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9491   -2.5157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    2.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6299    1.7731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3717    1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0320    1.8560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4343    2.0211    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7746    1.5258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8568    0.7832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5994    0.4531    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 22  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 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 37  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 41  1  0  0  0  0
 33 34  1  0  0  0  0
 33 45  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
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0045484

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C=O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/2C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h3-20H,1-2H2;1,4-12,14-21H,2-3H2

> <INCHI_KEY>
GELIXNSCFYCIDT-UHFFFAOYSA-N

> <FORMULA>
C24H44O22

> <MOLECULAR_WEIGHT>
684.593

> <EXACT_MASS>
684.232423092

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
31.39340570732253

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.703374863666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.173689317234608

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.629617711005983

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083565300154

> <JCHEM_POLAR_SURFACE_AREA>
189.52999999999997

> <JCHEM_REFRACTIVITY>
68.3367

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
cellobiose; cellulose

> <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      12.319  -2.232   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      11.086  -3.156   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.701  -2.387   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.623  -3.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       8.777  -4.849   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       9.701  -0.846   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       8.315  -0.231   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       8.315   1.309   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.929   2.078   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.543   1.617   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       4.773   0.384   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0       5.543  -1.309   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       7.083  -1.154   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       7.237  -2.693   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.005  -3.618   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       8.469   5.929   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       8.469   4.388   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.083   3.618   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       5.851   4.542   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.465   3.926   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       3.233   4.851   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.310   2.540   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.926   1.925   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -2.926  -3.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.157  -4.234   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.543  -3.465   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.621  -4.388   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -6.468  -5.929   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -5.543  -1.924   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -6.929  -1.309   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -6.929   0.231   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -8.315   1.001   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -9.701   0.539   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.471  -0.692   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      -9.701  -2.387   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -8.161  -2.232   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -8.007  -3.771   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -9.238  -4.696   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0      -6.776   4.851   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.776   3.310   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -8.161   2.540   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -9.393   3.465   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0     -12.011   3.773   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0     -10.779   2.848   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0     -10.933   1.462   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0     -12.319   0.846   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   18                                                  
CONECT   10    9   11   22                                                  
CONECT   11   10                                                            
CONECT   12   13                                                            
CONECT   13    7   12   14                                                  
CONECT   14    4   13   15                                                  
CONECT   15   14                                                            
CONECT   16   17                                                            
CONECT   17   16   18                                                       
CONECT   18    9   17   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   10   20   23                                                  
CONECT   23   22                                                            
CONECT   24   25                                                            
CONECT   25   24   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28   37                                                  
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   36                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   41                                                  
CONECT   33   32   34   45                                                  
CONECT   34   33                                                            
CONECT   35   36                                                            
CONECT   36   30   35   37                                                  
CONECT   37   27   36   38                                                  
CONECT   38   37                                                            
CONECT   39   40                                                            
CONECT   40   39   41                                                       
CONECT   41   32   40   42                                                  
CONECT   42   41                                                            
CONECT   43   44                                                            
CONECT   44   43   45                                                       
CONECT   45   33   44   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₄H₄₄O₂₂

Average Mass

684.5930 Da

Monoisotopic Mass

684.23242 Da

IUPAC Name

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

Traditional Name

cellobiose; cellulose

CAS Registry Number

13117-26-5

SMILES

OCC(O)C(OC1OC(CO)C(O)C(O)C1O)C(O)C(O)C=O.OCC1OC(OC2C(CO)OC(O)C(O)C2O)C(O)C(O)C1O

InChI Identifier

InChI=1S/2C12H22O11/c13-1-3-5(15)6(16)9(19)12(22-3)23-10-4(2-14)21-11(20)8(18)7(10)17;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h3-20H,1-2H2;1,4-12,14-21H,2-3H2

InChI Key

GELIXNSCFYCIDT-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
Coffea arabica L.	FooDB	Shmuel Yannai Dictionary of Food Compounds with CD-ROM: Additives, Flavors, and Ingredients. Chap...
Coffea canephora	FooDB	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 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
Alpha-hydroxyaldehyde
Secondary alcohol
Polyol
Organoheterocyclic compound
Oxacycle
Acetal
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Carbonyl group
Organic oxygen compound
Aldehyde
Primary 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	-4.7	ChemAxon
pKa (Strongest Acidic)	11.63	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	68.34 m³·mol⁻¹	ChemAxon
Polarizability	31.39 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

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB001150

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

21847557

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Galabiose (NP0045484)

MOL for NP0045484 (Galabiose)

3D MOL for NP0045484 (Galabiose)

3D SDF for NP0045484 (Galabiose)

3D-SDF for NP0045484 (Galabiose)

PDB for NP0045484 (Galabiose)

3D PDB for NP0045484 (Galabiose)

SMILES for NP0045484 (Galabiose)

INCHI for NP0045484 (Galabiose)

Structure for NP0045484 (Galabiose)

3D Structure for NP0045484 (Galabiose)