NP-MRD: Showing NP-Card for (3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0224943)

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Record Information

Version

2.0

Created at

2022-09-06 03:31:01 UTC

Updated at

2022-09-06 03:31:01 UTC

NP-MRD ID

NP0224943

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Description

(3R,4S,5S,6R)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol 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 (3R,4S,5S,6R)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205312D          

 27 28  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  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  1  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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END

     RDKit          3D

 53 54  0  0  0  0  0  0  0  0999 V2000
    5.0854    3.5265   -1.1460 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2126    2.2160   -0.6171 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0655    1.5242   -0.2413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8173    2.0578   -0.3613 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7168    1.3407    0.0212 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8514    0.0761    0.5306 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6462   -0.6731    0.9347 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8107   -1.3009    2.1748 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -1.7468   -0.1393 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5196   -2.5934   -0.1701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8401   -2.4694    0.2726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -1.5894    0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1884   -1.0775   -0.9351 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1506    0.2936   -1.0228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1566    0.9804   -0.4534 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5573    2.1227    0.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5863    2.8624    0.9844 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1612    0.2274    0.3400 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4002    0.9136    0.3514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4318   -1.1618   -0.0862 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0173   -2.0580    0.8902 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6198   -1.4772   -1.3343 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9818   -0.6792   -2.3997 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928   -0.4831    0.6617 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1945    0.2403    0.2764 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4691   -0.2837    0.3904 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6359   -1.5866    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1156    3.9503   -1.2169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947    3.4905   -2.1184 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4997    4.1706   -0.4556 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6949    3.0549   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7210    1.8051   -0.0905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2382   -0.0243    1.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5299   -0.8707    2.6986 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2783   -1.2448   -1.0909 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0987   -2.2892   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0083   -3.3367   -0.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6554   -2.8724    1.3094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5501   -1.4832   -1.7125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7196    1.5133   -1.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8235    1.7759    1.0983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0341    2.7742   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2245    3.1281    0.2769 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8342    0.2247    1.4000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1494    0.2840    0.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5055   -1.3632   -0.2785 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9881   -1.5767    1.7689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6811   -2.5246   -1.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9421   -0.4880   -2.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2397   -1.4929    1.0653 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9776   -2.3235    0.3888 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7023   -1.8891    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3661   -1.5939    1.9813 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  1  0
  6  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  1  0
 25  3  1  0
 22 13  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  4 31  1  0
  5 32  1  0
 24 50  1  0
 27 51  1  0
 27 52  1  0
 27 53  1  0
  7 33  1  1
  8 34  1  0
  9 35  1  6
 10 36  1  0
 11 37  1  0
 11 38  1  0
 13 39  1  6
 15 40  1  6
 16 41  1  0
 16 42  1  0
 17 43  1  0
 18 44  1  1
 19 45  1  0
 20 46  1  6
 21 47  1  0
 22 48  1  6
 23 49  1  0
M  END


  Mrv1652309062205312D          

 27 28  0  0  1  0            999 V2000
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -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
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    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
    5.0013   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  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  1  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
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  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
 15 16  1  6  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  1  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 20 22  1  0  0  0  0
 13 22  1  0  0  0  0
 22 23  1  1  0  0  0
  6 24  1  0  0  0  0
 24 25  2  0  0  0  0
  3 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224943

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=C(C=C1OC)C(O)C(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C17H26O10/c1-24-10-4-3-8(5-11(10)25-2)13(20)9(19)7-26-17-16(23)15(22)14(21)12(6-18)27-17/h3-5,9,12-23H,6-7H2,1-2H3/t9?,12-,13?,14-,15+,16-,17?/m1/s1

> <INCHI_KEY>
UBFSPQXFYOBOKD-ZQDYQFLPSA-N

> <FORMULA>
C17H26O10

> <MOLECULAR_WEIGHT>
390.385

> <EXACT_MASS>
390.152597037

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.97417187394116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4S,5S,6R)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_LOGP>
-2.140952012333332

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.87372098084657

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.151752361082384

> <JCHEM_PKA_STRONGEST_BASIC>
-2.981083422323702

> <JCHEM_POLAR_SURFACE_AREA>
158.29999999999998

> <JCHEM_REFRACTIVITY>
90.1386

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4S,5S,6R)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -6.930   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -5.335  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   25                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   24                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   22                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   13   23                                                  
CONECT   23   22                                                            
CONECT   24    6   25                                                       
CONECT   25   24    3   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₆O₁₀

Average Mass

390.3850 Da

Monoisotopic Mass

390.15260 Da

IUPAC Name

(3R,4S,5S,6R)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

Traditional Name

(3R,4S,5S,6R)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1OC)C(O)C(O)COC1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O

InChI Identifier

InChI=1S/C17H26O10/c1-24-10-4-3-8(5-11(10)25-2)13(20)9(19)7-26-17-16(23)15(22)14(21)12(6-18)27-17/h3-5,9,12-23H,6-7H2,1-2H3/t9?,12-,13?,14-,15+,16-,17?/m1/s1

InChI Key

UBFSPQXFYOBOKD-ZQDYQFLPSA-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 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
O-glycosyl compound
Glycosyl compound
O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Monocyclic benzene moiety
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Acetal
Organic oxygen compound
Hydrocarbon derivative
Aromatic alcohol
Primary alcohol
Organooxygen compound
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	-2.1	ChemAxon
pKa (Strongest Acidic)	12.15	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	158.3 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	90.14 m³·mol⁻¹	ChemAxon
Polarizability	38.97 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

162875570

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol (NP0224943)

MOL for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D MOL for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D SDF for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D-SDF for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

PDB for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D PDB for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

SMILES for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

INCHI for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

Structure for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)

3D Structure for NP0224943 ((3r,4s,5s,6r)-2-[3-(3,4-dimethoxyphenyl)-2,3-dihydroxypropoxy]-6-(hydroxymethyl)oxane-3,4,5-triol)