NP-MRD: Showing NP-Card for 2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0288433)

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Record Information

Version

2.0

Created at

2022-09-09 18:07:58 UTC

Updated at

2022-09-09 18:07:59 UTC

NP-MRD ID

NP0288433

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Description

2-(4-Benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose. 2-(4-Benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522072D          

 27 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END

     RDKit          3D

 47 49  0  0  0  0  0  0  0  0999 V2000
    4.3290   -2.4420    1.0926 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8312   -1.4181    0.6746 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6936   -0.2192    0.4921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1370    1.0324    0.7211 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8712    2.1731    0.4186 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1571    2.0829   -0.1037 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6772    0.8287   -0.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9636   -0.3086   -0.0253 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4122   -1.2240    0.2958 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0463   -0.2291   -0.5747 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7466    0.0219   -0.9310 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4594    1.0355   -1.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2791   -0.7705   -0.3940 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6402   -0.3317   -0.6925 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1365    0.2947    0.4981 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2959    0.9505    0.3140 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7682    1.4427    1.6849 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9293    2.1395    1.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4106    0.2690   -0.3995 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3006   -0.4264    0.3381 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8851   -0.6321   -1.5056 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3872    0.1971   -2.4980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6672   -1.4007   -0.9616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9662   -2.1499    0.0925 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0704   -1.7566    0.4652 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8866   -2.5774    1.0394 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4037   -2.0215    0.8411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1577    1.0932    1.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456    3.1514    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6839    2.9757   -0.3316 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6705    0.7068   -0.7322 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3692   -1.3036   -0.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8484    0.3704   -1.0284 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2339    1.5998   -2.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7101    0.4411   -1.4748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0767    1.9146   -0.2313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8276    0.5520    2.3620 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9945    2.0831    2.1473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7472    1.7460    1.3668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9901    1.0741   -0.9434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1996   -0.4725    1.2910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5816   -1.3557   -1.8836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.1771   -2.2703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3209   -2.0679   -1.8131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7807   -2.1376    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6034   -3.2991    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533   -2.8089    1.5158 H   0  0  0  0  0  0  0  0  0  0  0  0
 18 17  1  0
 17 16  1  0
 16 15  1  0
 15 14  1  0
 14 23  1  0
 23 24  1  0
 23 21  1  0
 21 22  1  0
 21 19  1  0
 19 20  1  0
 14 13  1  0
 13 11  2  0
 11 12  1  0
 11 10  1  0
 10  9  2  0
  9 27  1  0
 27 25  2  0
 25 26  1  0
  9  2  1  0
  2  1  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
 19 16  1  0
 25 13  1  0
  8  3  1  0
 18 39  1  0
 17 37  1  0
 17 38  1  0
 16 36  1  6
 14 35  1  6
 23 44  1  6
 24 45  1  0
 21 42  1  6
 22 43  1  0
 19 40  1  6
 20 41  1  0
 12 34  1  0
 10 33  1  0
 27 47  1  0
 26 46  1  0
  4 28  1  0
  5 29  1  0
  6 30  1  0
  7 31  1  0
  8 32  1  0
M  END


  Mrv1533004171522072D          

 27 29  0  0  0  0            999 V2000
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  3 10  1  0  0  0  0
 10 11  1  0  0  0  0
  5 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 12 18  1  0  0  0  0
 18 19  1  0  0  0  0
 16 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0288433

> <DATABASE_NAME>
NP-MRD

> <SMILES>
OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(C=C1O)C(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c20-8-13-16(24)17(25)18(26)19(27-13)14-11(21)6-10(7-12(14)22)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2

> <INCHI_KEY>
IZLOXVHOHPOUQD-UHFFFAOYSA-N

> <FORMULA>
C19H20O8

> <MOLECULAR_WEIGHT>
376.361

> <EXACT_MASS>
376.115817604

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
37.9077673338106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
0.06814730500000046

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.61988830397302

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.153113629532209

> <JCHEM_PKA_STRONGEST_BASIC>
-2.979192624977112

> <JCHEM_POLAR_SURFACE_AREA>
147.68

> <JCHEM_REFRACTIVITY>
93.7136

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       9.336  -5.390   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       9.336 -10.010   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.670 -10.010   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      16.004  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      16.004 -12.320   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      14.670 -14.630   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   10                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   12                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8    3   11                                                  
CONECT   11   10                                                            
CONECT   12    5   13   18                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   20                                                  
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18                                                            
CONECT   20   16   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   27                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
MASTER        0    0    0    0    0    0    0    0   27    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₈

Average Mass

376.3610 Da

Monoisotopic Mass

376.11582 Da

IUPAC Name

2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

OCC1OC(C(O)C(O)C1O)C1=C(O)C=C(C=C1O)C(=O)C1=CC=CC=C1

InChI Identifier

InChI=1S/C19H20O8/c20-8-13-16(24)17(25)18(26)19(27-13)14-11(21)6-10(7-12(14)22)15(23)9-4-2-1-3-5-9/h1-7,13,16-22,24-26H,8H2

InChI Key

IZLOXVHOHPOUQD-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenolic glycosides. These are organic compounds containing a phenolic structure attached to a glycosyl moiety. Some examples of phenolic structures include lignans, and flavonoids. Among the sugar units found in natural glycosides are D-glucose, L-Fructose, and L rhamnose.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Phenolic glycosides

Alternative Parents

Substituents

Phenolic glycoside
Benzophenone
Diphenylmethane
Aryl-phenylketone
Hexose monosaccharide
C-glycosyl compound
Benzoyl
Aryl ketone
Resorcinol
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Dialkyl ether
Ether
Polyol
Organic oxide
Primary alcohol
Hydrocarbon derivative
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

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	0.14	ALOGPS
logP	0.068	ChemAxon
logS	-2.1	ALOGPS
pKa (Strongest Acidic)	8.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	147.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.71 m³·mol⁻¹	ChemAxon
Polarizability	37.91 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

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

73803811

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol (NP0288433)

MOL for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0288433 (2-(4-benzoyl-2,6-dihydroxyphenyl)-6-(hydroxymethyl)oxane-3,4,5-triol)