Np mrd loader

Showing NP-Card for cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester (NP0335335)

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Record Information
Version2.0
Created at2024-09-11 01:08:10 UTC
Updated at2024-09-11 01:08:10 UTC
NP-MRD IDNP0335335
Secondary Accession NumbersNone
Natural Product Identification
Common Namecis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester
DescriptionCis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester 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. Based on a literature review very few articles have been published on cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester.
Structure
Thumb
MOLSDFPDBSMILESInChI

MOL for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)


  Mrv2104 05262303402D          

 45 48  0  0  0  0            999 V2000
    3.5058   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -7.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -6.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -5.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -7.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -5.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -1.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -5.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -4.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3262   -4.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -5.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  2  2  0  0  0  0
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 45 24  1  0  0  0  0
 45 26  1  0  0  0  0
M  END
Download

3D MOL for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

Download
3D SDF for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)

  Mrv2104 05262303402D          

 45 48  0  0  0  0            999 V2000
    3.5058   -4.5664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5594   -4.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4100   -2.7366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0443   -4.8252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7456   -1.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7154   -3.3178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250   -7.3224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0136    0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618   -3.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8950   -3.4040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -4.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004   -3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605   -6.5688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7982    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1769   -3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5661   -1.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7810   -6.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.0527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5124   -2.3054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1166   -5.7288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1331    0.5678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6316   -5.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2070   -1.7242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0275   -1.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8112   -5.1476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8781   -0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8715   -2.4779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1099   -7.9899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    1.6297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497   -5.4064    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9016   -1.1430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2659   -7.1500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4656    1.8777    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329   -2.2192    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9371   -5.6426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9177    0.8227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9672   -4.3077    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7221   -1.0568    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0208   -3.8990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3262   -4.4802    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4756   -5.9013    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0531   -0.2169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3564   -3.1453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0510   -2.5641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3631   -0.8843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
 10  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  6  2  0  0  0  0
 11  4  1  0  0  0  0
 12  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13  7  1  0  0  0  0
 14  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16  5  1  0  0  0  0
 17 13  1  0  0  0  0
 18 14  1  0  0  0  0
 19 15  1  0  0  0  0
 20 17  1  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 27 23  1  0  0  0  0
 28  7  1  0  0  0  0
 29  8  1  0  0  0  0
 30 11  1  0  0  0  0
 31 16  2  0  0  0  0
 32 17  1  0  0  0  0
 33 18  1  0  0  0  0
 34 19  1  0  0  0  0
 35 20  1  0  0  0  0
 36 21  1  0  0  0  0
 37 22  1  0  0  0  0
 38 23  1  0  0  0  0
 39  1  1  0  0  0  0
 39 12  1  0  0  0  0
 40  9  1  0  0  0  0
 40 25  1  0  0  0  0
 41 13  1  0  0  0  0
 41 25  1  0  0  0  0
 42 14  1  0  0  0  0
 42 26  1  0  0  0  0
 43 15  1  0  0  0  0
 43 27  1  0  0  0  0
 44 16  1  0  0  0  0
 44 27  1  0  0  0  0
 45 24  1  0  0  0  0
 45 26  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0335335

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=C1

> <INCHI_IDENTIFIER>
InChI=1/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3-

> <INCHI_KEY>
LUBIAXCXQXWFFZ-HYXAFXHYNA-N

> <FORMULA>
C27H38O18

> <MOLECULAR_WEIGHT>
650.583

> <EXACT_MASS>
650.205814384

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
62.99515866720092

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_LOGP>
-3.271221436666666

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.775431552206205

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.862036649344615

> <JCHEM_PKA_STRONGEST_BASIC>
-3.648377317751254

> <JCHEM_POLAR_SURFACE_AREA>
283.97999999999996

> <JCHEM_REFRACTIVITY>
142.7993

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

Download
3D-SDF for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)
Download
PDB for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)
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  C   UNK     0       6.544  -8.524   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.044  -7.761   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.765  -5.108   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.949  -9.007   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.392  -3.701   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.202  -6.193   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.633 -13.668   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.759   1.536   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.702  -6.956   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.671  -6.354   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.481  -8.846   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.107  -7.439   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.260 -12.262   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.223   1.060   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.797  -5.710   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.923  -3.541   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.791 -12.101   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       6.469   1.965   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.423  -4.303   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      11.418 -10.694   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.715   1.060   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      10.512  -9.448   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       5.986  -3.219   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.518  -3.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       8.981  -9.609   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.239  -0.405   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.360  -4.625   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       9.538 -14.914   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0       3.439   3.042   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       4.386 -10.092   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.550  -2.134   0.000  0.00  0.00           O+0
HETATM   32  O   UNK     0      11.696 -13.347   0.000  0.00  0.00           O+0
HETATM   33  O   UNK     0       6.469   3.505   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0       9.955  -4.143   0.000  0.00  0.00           O+0
HETATM   35  O   UNK     0      12.949 -10.533   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0       9.180   1.536   0.000  0.00  0.00           O+0
HETATM   37  O   UNK     0      11.139  -8.041   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       5.081  -1.973   0.000  0.00  0.00           O+0
HETATM   39  O   UNK     0       5.639  -7.278   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0       8.076  -8.363   0.000  0.00  0.00           O+0
HETATM   41  O   UNK     0       8.354 -11.016   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0       5.699  -0.405   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       6.265  -5.871   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0       3.829  -4.786   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       8.144  -1.651   0.000  0.00  0.00           O+0
CONECT    1   39                                                            
CONECT    2    4   10                                                       
CONECT    3    5   10                                                       
CONECT    4    2   11                                                       
CONECT    5    3   16                                                       
CONECT    6   10   12                                                       
CONECT    7   13   28                                                       
CONECT    8   14   29                                                       
CONECT    9   15   40                                                       
CONECT   10    2    3    6                                                  
CONECT   11    4   12   30                                                  
CONECT   12    6   11   39                                                  
CONECT   13    7   17   41                                                  
CONECT   14    8   18   42                                                  
CONECT   15    9   19   43                                                  
CONECT   16    5   31   44                                                  
CONECT   17   13   20   32                                                  
CONECT   18   14   21   33                                                  
CONECT   19   15   24   34                                                  
CONECT   20   17   22   35                                                  
CONECT   21   18   26   36                                                  
CONECT   22   20   25   37                                                  
CONECT   23   24   27   38                                                  
CONECT   24   19   23   45                                                  
CONECT   25   22   40   41                                                  
CONECT   26   21   42   45                                                  
CONECT   27   23   43   44                                                  
CONECT   28    7                                                            
CONECT   29    8                                                            
CONECT   30   11                                                            
CONECT   31   16                                                            
CONECT   32   17                                                            
CONECT   33   18                                                            
CONECT   34   19                                                            
CONECT   35   20                                                            
CONECT   36   21                                                            
CONECT   37   22                                                            
CONECT   38   23                                                            
CONECT   39    1   12                                                       
CONECT   40    9   25                                                       
CONECT   41   13   25                                                       
CONECT   42   14   26                                                       
CONECT   43   15   27                                                       
CONECT   44   16   27                                                       
CONECT   45   24   26                                                       
MASTER        0    0    0    0    0    0    0    0   45    0   96    0
END

Download
3D PDB for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)
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SMILES for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)
COC1=C(O)C=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=C1
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INCHI for NP0335335 (cis-Ferulic acid [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] ester)
InChI=1/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3-
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View in JSmol
Synonyms
ValueSource
cis-Ferulate [arabinosyl-(1->3)-[glucosyl-(1->6)]-glucosyl] esterGenerator
Chemical FormulaC27H38O18
Average Mass650.5830 Da
Monoisotopic Mass650.20581 Da
IUPAC Name4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
Traditional Name4-{[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy}-3,5-dihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl (2Z)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CAS Registry NumberNot Available
SMILES
COC1=C(O)C=CC(\C=C/C(=O)OC2OC(COC3OC(CO)C(O)C(O)C3O)C(O)C(OC3OC(CO)C(O)C3O)C2O)=C1
InChI Identifier
InChI=1/C27H38O18/c1-39-12-6-10(2-4-11(12)30)3-5-16(31)44-27-23(38)24(45-26-21(36)18(33)14(8-29)42-26)19(34)15(43-27)9-40-25-22(37)20(35)17(32)13(7-28)41-25/h2-6,13-15,17-30,32-38H,7-9H2,1H3/b5-3-
InChI KeyLUBIAXCXQXWFFZ-HYXAFXHYNA-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 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
    • 

  • Hydroxycinnamic acid glycoside
    • 

  • O-cinnamoyl glycoside
    • 

  • Cinnamic acid or derivatives
    • 

  • Cinnamic acid ester
    • 

  • Coumaric acid or derivatives
    • 

  • Hydroxycinnamic acid or derivatives
    • 

  • O-glycosyl compound
    • 

  • Glycosyl compound
    • 

  • Methoxyphenol
    • 

  • Phenol ether
    • 

  • Phenoxy compound
    • 

  • Styrene
    • 

  • Anisole
    • 

  • Methoxybenzene
    • 

  • Alkyl aryl ether
    • 

  • 1-hydroxy-2-unsubstituted benzenoid
    • 

  • Phenol
    • 

  • Fatty acid ester
    • 

  • Monocyclic benzene moiety
    • 

  • Fatty acyl
    • 

  • Benzenoid
    • 

  • Oxane
    • 

  • Tetrahydrofuran
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Secondary alcohol
    • 

  • Carboxylic acid ester
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Polyol
    • 

  • Organoheterocyclic compound
    • 

  • Ether
    • 

  • Oxacycle
    • 

  • Carboxylic acid derivative
    • 

  • Acetal
    • 

  • Organic oxide
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Primary alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic 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-3.3ChemAxon
pKa (Strongest Acidic)9.86ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count17ChemAxon
Hydrogen Donor Count10ChemAxon
Polar Surface Area283.98 ŲChemAxon
Rotatable Bond Count12ChemAxon
Refractivity142.8 m³·mol⁻¹ChemAxon
Polarizability63 ųChemAxon
Number of Rings4ChemAxon
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