Np mrd loader

Showing NP-Card for 4-O-alpha-D-Glucopyranuronosyl-D-galactose (NP0337781)

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Record Information
Version2.0
Created at2024-09-11 12:26:28 UTC
Updated at2024-09-11 12:26:28 UTC
NP-MRD IDNP0337781
Secondary Accession NumbersNone
Natural Product Identification
Common Name4-O-alpha-D-Glucopyranuronosyl-D-galactose
Description4-O-alpha-D-Glucopyranuronosyl-D-galactose 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. Based on a literature review very few articles have been published on 4-O-alpha-D-Glucopyranuronosyl-D-galactose.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)


  Mrv2104 05262314582D          

 48 49  0  0  0  0            999 V2000
   -2.3393   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3542    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5184    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8319    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0406    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5184    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  3  2  0  0  0  0
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 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
Download

3D MOL for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)

Download
3D SDF for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)

  Mrv2104 05262314582D          

 48 49  0  0  0  0            999 V2000
   -2.3393   -0.6563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437   -0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6004   -1.0669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -1.8878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -2.2983    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3542   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228   -1.6416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3691   -0.9027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8319   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0110   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7498   -3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2573   -2.2983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9961   -1.8878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5184   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8616   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1236   -3.5298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6153   -3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721   -4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1751    4.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7795    4.3507    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    3.7760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    2.9551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6975    2.5445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8616    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2869    3.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5333    3.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9961    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2573    2.5445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1751    1.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9140    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8319    1.3132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8319    2.9551    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3542    0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5184    1.3132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4363    0.4922    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 22  1  0  0  0  0
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 10 11  1  0  0  0  0
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 12 23  1  0  0  0  0
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 16 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 21 22  1  0  0  0  0
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 28 40  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 33  1  0  0  0  0
 34 35  2  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
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 38 39  1  0  0  0  0
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 40 41  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0337781

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)C=O.OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1/2C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20;13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-9,11-18,21H,1H2,(H,19,20);1,3-10,12,14-20H,2H2,(H,21,22)

> <INCHI_KEY>
PNVVVLIPTFYMOJ-UHFFFAOYNA-N

> <FORMULA>
C24H40O24

> <MOLECULAR_WEIGHT>
712.56

> <EXACT_MASS>
712.190952168

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
31.689317946198607

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <JCHEM_LOGP>
-4.383100325666667

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.256431706351648

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2101111964566162

> <JCHEM_PKA_STRONGEST_BASIC>
-3.685322384820347

> <JCHEM_POLAR_SURFACE_AREA>
206.59999999999997

> <JCHEM_REFRACTIVITY>
68.2041

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

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

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)
Download
PDB for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)
HEADER    PROTEIN                                 26-MAY-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-MAY-23         0                                  
HETATM    1  O   UNK     0      -4.367  -1.225   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -1.762  -0.919   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.987  -1.992   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.834  -3.524   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.608  -4.290   0.000  0.00  0.00           O+0
HETATM    6  O   UNK     0       2.528  -3.524   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       1.149  -4.290   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.229  -3.064   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.689  -1.685   0.000  0.00  0.00           O+0
HETATM   10  O   UNK     0       5.286  -3.524   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.907  -4.290   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       3.754  -5.823   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.133  -6.589   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -5.593  -6.589   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -4.214  -5.823   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -4.214  -4.290   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -5.593  -3.524   0.000  0.00  0.00           O+0
HETATM   18  O   UNK     0      -2.834  -8.121   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.834  -6.589   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.608  -5.823   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      -0.231  -6.589   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.149  -5.823   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.375  -6.589   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       2.375  -8.121   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      -4.060   7.815   0.000  0.00  0.00           O+0
HETATM   26  O   UNK     0      -1.455   8.121   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -2.681   7.049   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.528   5.516   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.302   4.750   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       2.834   5.516   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       1.608   4.750   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.536   5.823   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       0.995   7.355   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       5.593   5.516   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.214   4.750   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.060   3.217   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       5.439   2.451   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      -5.286   2.451   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -3.907   3.217   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -3.907   4.750   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.286   5.516   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -2.528   0.919   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.528   2.451   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.302   3.217   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       0.076   2.451   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       1.455   3.217   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.834   2.451   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       2.681   0.919   0.000  0.00  0.00           O+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5   16                                                  
CONECT    5    4   20                                                       
CONECT    6    7   11                                                       
CONECT    7    6    8   22                                                  
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10   11                                                            
CONECT   11    6   10   12                                                  
CONECT   12   11   13   23                                                  
CONECT   13   12                                                            
CONECT   14   15                                                            
CONECT   15   14   16   19                                                  
CONECT   16    4   15   17                                                  
CONECT   17   16                                                            
CONECT   18   19                                                            
CONECT   19   15   18   20                                                  
CONECT   20    5   19   21                                                  
CONECT   21   20   22                                                       
CONECT   22    7   21   23                                                  
CONECT   23   12   22   24                                                  
CONECT   24   23                                                            
CONECT   25   27                                                            
CONECT   26   27                                                            
CONECT   27   25   26   28                                                  
CONECT   28   27   29   40                                                  
CONECT   29   28   44                                                       
CONECT   30   31                                                            
CONECT   31   30   32   46                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34   35                                                            
CONECT   35   34   36                                                       
CONECT   36   35   37   47                                                  
CONECT   37   36                                                            
CONECT   38   39                                                            
CONECT   39   38   40   43                                                  
CONECT   40   28   39   41                                                  
CONECT   41   40                                                            
CONECT   42   43                                                            
CONECT   43   39   42   44                                                  
CONECT   44   29   43   45                                                  
CONECT   45   44   46                                                       
CONECT   46   31   45   47                                                  
CONECT   47   36   46   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

Download
3D PDB for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)
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SMILES for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)
OCC(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)C=O.OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O
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INCHI for NP0337781 (4-O-alpha-D-Glucopyranuronosyl-D-galactose)
InChI=1/2C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20;13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-9,11-18,21H,1H2,(H,19,20);1,3-10,12,14-20H,2H2,(H,21,22)
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View in JSmol
Synonyms
ValueSource
4-O-a-D-Glucopyranuronosyl-D-galactoseGenerator
4-O-Α-D-glucopyranuronosyl-D-galactoseGenerator
Chemical FormulaC24H40O24
Average Mass712.5600 Da
Monoisotopic Mass712.19095 Da
IUPAC Name3,4,5-trihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxane-2-carboxylic acid; 3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
Traditional Name3,4,5-trihydroxy-6-[(1,2,4,5-tetrahydroxy-6-oxohexan-3-yl)oxy]oxane-2-carboxylic acid; 3,4,5-trihydroxy-6-{[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy}oxane-2-carboxylic acid
CAS Registry NumberNot Available
SMILES
OCC(O)C(OC1OC(C(O)C(O)C1O)C(O)=O)C(O)C(O)C=O.OCC1OC(O)C(O)C(O)C1OC1OC(C(O)C(O)C1O)C(O)=O
InChI Identifier
InChI=1/2C12H20O12/c13-1-2-8(5(16)6(17)11(21)22-2)23-12-7(18)3(14)4(15)9(24-12)10(19)20;13-1-3(15)5(17)9(4(16)2-14)23-12-8(20)6(18)7(19)10(24-12)11(21)22/h2-9,11-18,21H,1H2,(H,19,20);1,3-10,12,14-20H,2H2,(H,21,22)
InChI KeyPNVVVLIPTFYMOJ-UHFFFAOYNA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as fatty acyl glycosides of mono- and disaccharides. These 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.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassFatty Acyls  
Sub ClassFatty acyl glycosides  
Direct ParentFatty acyl glycosides of mono- and disaccharides  
Alternative Parents
Substituents
  • Fatty acyl glycoside of mono- or disaccharide
    • 

  • O-glucuronide
    • 

  • 1-o-glucuronide
    • 

  • Glucuronic acid or derivatives
    • 

  • Alkyl glycoside
    • 

  • Disaccharide
    • 

  • Glycosyl compound
    • 

  • O-glycosyl compound
    • 

  • Beta-hydroxy acid
    • 

  • Beta-hydroxy aldehyde
    • 

  • Pyran
    • 

  • Oxane
    • 

  • Hydroxy acid
    • 

  • Alpha-hydroxyaldehyde
    • 

  • Secondary alcohol
    • 

  • Hemiacetal
    • 

  • Acetal
    • 

  • Carboxylic acid derivative
    • 

  • Carboxylic acid
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Polyol
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Alcohol
    • 

  • Carbonyl group
    • 

  • Aldehyde
    • 

  • Organic oxygen compound
    • 

  • Primary alcohol
    • 

  • Organic oxide
    • 

  • Organooxygen compound
    • 

  • Hydrocarbon derivative
    • 

  • Aliphatic heteromonocyclic compound
Molecular FrameworkNot Available
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-4.4ChemAxon
pKa (Strongest Acidic)3.21ChemAxon
pKa (Strongest Basic)-3.7ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area206.6 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity68.2 m³·mol⁻¹ChemAxon
Polarizability31.69 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General ReferencesNot Available