NP-MRD: Showing NP-Card for [6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0313182)

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Record Information

Version

2.0

Created at

2022-09-11 10:33:28 UTC

Updated at

2022-09-11 10:33:28 UTC

NP-MRD ID

NP0313182

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Description

[6-(1-Cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. [6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Euphorbia supina. [6-(1-Cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004191522092D          

 29 30  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -2.8875    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
    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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -6.5159    0.2258    0.2700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5855    1.0490    1.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1977    1.1320    0.5391 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3496    1.9691    1.4734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2553    1.6946   -0.7946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3086    2.1565   -1.8420 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6411   -0.1432    0.5105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645   -0.1519   -0.0263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5118   -0.6486    0.9865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2059   -0.5480    0.5086 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7099   -0.6875    1.6965 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0323   -0.5946    1.2641 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    0.4725    0.6330 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9163    1.4930    0.3969 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9987    0.4650    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5574    1.5444   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8797    1.5881   -0.8231 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4053    2.7032   -1.4610 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6786    0.4860   -0.5847 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9993    0.5545   -1.0071 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1544   -0.6213    0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9887   -1.7079    0.2706 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8287   -0.6248    0.4453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0179   -1.6498   -0.4857 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3235   -1.5405   -0.9796 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9454   -1.4631   -1.6256 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0063   -2.6697   -2.3257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3447   -1.1350   -1.1684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0196   -2.2832   -0.7231 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4423   -0.8225    0.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2656    0.3242   -0.8022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5435    0.6110    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0182    2.0421    1.3277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5152    0.5485    2.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1175    2.9224    0.9392 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3813    1.4739    1.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8820    2.2039    2.4190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0205    0.8542   -0.3338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0990    0.4141   -0.0165 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5791   -1.6885    2.1568 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4514    0.0440    2.4895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9146    2.4077   -0.5925 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7944    3.4911   -1.6196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6177   -0.2198   -0.8566 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6065   -2.5251    0.7373 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4437   -1.4890    0.9331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0734   -2.6580   -0.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3774   -1.6902   -1.9480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5683   -0.6619   -2.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0225   -3.4525   -1.7343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8820   -0.6890   -2.0305 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -2.5050    0.2000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  1  0
 17 19  2  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  2  0
 10 24  1  0
 24 25  1  0
 24 26  1  0
 26 27  1  0
 26 28  1  0
 28 29  1  0
  3  5  1  6
  5  6  3  0
 28  8  1  0
 23 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  4 35  1  0
  4 36  1  0
  4 37  1  0
  8 38  1  6
 10 39  1  6
 11 40  1  0
 11 41  1  0
 16 42  1  0
 18 43  1  0
 20 44  1  0
 22 45  1  0
 23 46  1  0
 24 47  1  1
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  6
 29 52  1  0
M  END


  Mrv1533004191522092D          

 29 30  0  0  0  0            999 V2000
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7309   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -2.8875    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
    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
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    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
    1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    0.1914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 13 21  1  0  0  0  0
  8 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
  6 26  1  0  0  0  0
 26 27  1  0  0  0  0
  3 28  1  0  0  0  0
 28 29  3  0  0  0  0
M  END
> <DATABASE_ID>
NP0313182

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)(OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO10/c1-3-18(2,7-19)29-17-15(25)14(24)13(23)11(28-17)6-27-16(26)8-4-9(20)12(22)10(21)5-8/h4-5,11,13-15,17,20-25H,3,6H2,1-2H3

> <INCHI_KEY>
YXKBRNIKHXJLDU-UHFFFAOYSA-N

> <FORMULA>
C18H23NO10

> <MOLECULAR_WEIGHT>
413.379

> <EXACT_MASS>
413.132195945

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.882766621897225

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <ALOGPS_LOGP>
0.44

> <JCHEM_LOGP>
0.3551758676666663

> <ALOGPS_LOGS>
-1.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.236885724518107

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107866349939865

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490939447235116

> <JCHEM_POLAR_SURFACE_AREA>
189.93

> <JCHEM_REFRACTIVITY>
95.23440000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.32e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 19-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-APR-15         0                                  
HETATM    1  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.231  -3.644   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       6.668  -5.390   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  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       8.002  -9.240   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      12.003 -14.630   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       9.336 -14.630   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       9.336 -16.170   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       8.002 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       5.335  -9.240   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       4.771  -0.976   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       5.541   0.357   0.000  0.00  0.00           N+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5   28                                             
CONECT    4    3                                                            
CONECT    5    3    6                                                       
CONECT    6    5    7   26                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   22                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   21                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   13                                                       
CONECT   22    8   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    6   27                                                  
CONECT   27   26                                                            
CONECT   28    3   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
[6-(1-Cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoic acid	Generator

Chemical Formula

C₁₈H₂₃NO₁₀

Average Mass

413.3790 Da

Monoisotopic Mass

413.13220 Da

IUPAC Name

[6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CCC(C)(OC1OC(COC(=O)C2=CC(O)=C(O)C(O)=C2)C(O)C(O)C1O)C#N

InChI Identifier

InChI=1S/C18H23NO10/c1-3-18(2,7-19)29-17-15(25)14(24)13(23)11(28-17)6-27-16(26)8-4-9(20)12(22)10(21)5-8/h4-5,11,13-15,17,20-25H,3,6H2,1-2H3

InChI Key

YXKBRNIKHXJLDU-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

Species Name	Source	Reference
Euphorbia supina	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Cyanogenic glycosides

Alternative Parents

Substituents

Cyanogenic glycoside
Galloyl ester
Gallic acid or derivatives
O-glycosyl compound
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Monosaccharide
Oxane
Benzenoid
Carboxylic acid ester
Secondary alcohol
Carbonitrile
Polyol
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Acetal
Carboxylic acid derivative
Oxacycle
Nitrile
Alcohol
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
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	0.44	ALOGPS
logP	0.36	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	8.11	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	189.93 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	95.23 m³·mol⁻¹	ChemAxon
Polarizability	39.88 Å³	ChemAxon
Number of Rings	2	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

74950335

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for [6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0313182)

MOL for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0313182 ([6-(1-cyano-1-methylpropoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)