NP-MRD: Showing NP-Card for [(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0309356)

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Record Information

Version

1.0

Created at

2022-09-11 03:54:14 UTC

Updated at

2022-09-11 03:54:15 UTC

NP-MRD ID

NP0309356

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Description

Supinanitriloside B belongs to the class of organic compounds known as cyanogenic glycosides. These are glycosides in which the aglycone moiety contains a cyanide group. [(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate is found in Euphorbia supina. It was first documented in 2021 (PMID: 36122136). Based on a literature review a significant number of articles have been published on Supinanitriloside B (PMID: 36122131) (PMID: 36122153) (PMID: 36122119) (PMID: 36122116).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309112205542D          

 29 30  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   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
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   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  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END

     RDKit          3D

 52 53  0  0  0  0  0  0  0  0999 V2000
   -5.8764    0.0961   -0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0980   -0.4663    0.9930 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1224    0.0745    2.0146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.4476   -0.4894    3.3281 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6996   -0.9355    4.3552 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6882   -0.2463    1.6425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4262    0.3307    0.4173 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1260    0.0973   -0.0197 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3859    1.2698   -0.1594 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0444    0.8807   -0.2105 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8833    2.0543   -0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2113    1.6044   -0.3348 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8531    0.8606    0.6284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2330    0.5371    1.6673 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2466    0.4388    0.4650 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646    0.7736   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2836    0.3818   -0.8327 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0021    0.7295   -1.9864 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9297   -0.3636    0.1314 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2613   -0.7598   -0.0381 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2151   -0.7005    1.2617 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -1.4485    2.2299 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896   -0.3063    1.4305 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2492   -0.0093   -1.3959 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9437   -1.1678   -0.9787 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9591   -0.4016   -2.1772 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1838    0.4554   -3.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1965   -0.6044   -1.3444 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5132   -1.9374   -1.1734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8252    0.1701   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4867    1.1396   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1946   -0.5288   -0.9498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9749   -1.5765    1.0035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1167   -0.2225    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2756    1.1709    2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0573    0.3153    2.3926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4776   -1.3144    1.6889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5585   -0.5233    0.7339 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1646    0.3156    0.7171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7494    2.7618    0.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6842    2.5602   -1.2603 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4504    1.3676   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5265    1.2723   -2.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7348   -0.4852   -0.8846 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4324   -1.7497    3.0960 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -0.5736    2.3172 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9583    0.4888   -2.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7366   -1.8757   -1.6423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7335   -1.4037   -2.6458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9721    0.0690   -3.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0410   -0.1363   -1.9283 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3212   -1.9890   -0.6087 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  6  1  0
  6  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  4  1  0
  4  5  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
  3 35  1  1
  6 36  1  0
  6 37  1  0
  8 38  1  1
 10 39  1  1
 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  6
 25 48  1  0
 26 49  1  6
 27 50  1  0
 28 51  1  6
 29 52  1  0
M  END


  Mrv1652309112205542D          

 29 30  0  0  1  0            999 V2000
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 N   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
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -6.6000    0.0000 C   0  0  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8592   -7.8375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -7.8375    0.0000 O   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  3  0  0  0  0
  3  6  1  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  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  1  0  0  0  0
 17 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 15 23  1  0  0  0  0
 10 24  1  0  0  0  0
 24 25  1  1  0  0  0
 24 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
  8 28  1  0  0  0  0
 28 29  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0309356

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(CO[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO10/c1-2-8(5-19)6-28-18-16(25)15(24)14(23)12(29-18)7-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,8,12,14-16,18,20-25H,2,6-7H2,1H3/t8?,12-,14-,15+,16-,18-/m1/s1

> <INCHI_KEY>
QQCPAPQLZRXCKK-GTNKCIMGSA-N

> <FORMULA>
C18H23NO10

> <MOLECULAR_WEIGHT>
413.379

> <EXACT_MASS>
413.132195945

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.34802873104577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(2R,3S,4S,5R,6R)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_LOGP>
0.05569102400000002

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.237152341163734

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.107866548159778

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490924412178574

> <JCHEM_POLAR_SURFACE_AREA>
189.92999999999998

> <JCHEM_REFRACTIVITY>
95.37810000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(2R,3S,4S,5R,6R)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.668 -11.550   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       6.668  -8.470   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003 -11.550   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      14.670 -11.550   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      16.004 -12.320   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      17.338 -11.550   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      17.338 -10.010   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      18.672 -12.320   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      20.005 -11.550   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      21.339 -12.320   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      22.673 -11.550   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      22.673 -14.630   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      20.005 -14.630   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM   23  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      14.670 -14.630   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003 -16.170   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       9.336 -14.630   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   28                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   24                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   23                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   15                                                       
CONECT   24   10   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26    8   29                                                  
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃NO₁₀

Average Mass

413.3790 Da

Monoisotopic Mass

413.13220 Da

IUPAC Name

[(2R,3S,4S,5R,6R)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Traditional Name

[(2R,3S,4S,5R,6R)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate

CAS Registry Number

Not Available

SMILES

CCC(CO[C@@H]1O[C@H](COC(=O)C2=CC(O)=C(O)C(O)=C2)[C@@H](O)[C@H](O)[C@H]1O)C#N

InChI Identifier

InChI=1S/C18H23NO10/c1-2-8(5-19)6-28-18-16(25)15(24)14(23)12(29-18)7-27-17(26)9-3-10(20)13(22)11(21)4-9/h3-4,8,12,14-16,18,20-25H,2,6-7H2,1H3/t8?,12-,14-,15+,16-,18-/m1/s1

InChI Key

QQCPAPQLZRXCKK-GTNKCIMGSA-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
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
Galloyl ester
Alkyl glycoside
Gallic acid or derivatives
P-hydroxybenzoic acid alkyl ester
M-hydroxybenzoic acid ester
P-hydroxybenzoic acid ester
O-glycosyl compound
Benzoate ester
Pyrogallol derivative
Benzenetriol
Benzoic acid or derivatives
Benzoyl
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Phenol
Monosaccharide
Monocyclic benzene moiety
Oxane
Benzenoid
Fatty acyl
Carboxylic acid ester
Secondary alcohol
Acetal
Oxacycle
Carboxylic acid derivative
Organoheterocyclic compound
Polyol
Nitrile
Carbonitrile
Monocarboxylic acid or derivatives
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organonitrogen compound
Cyanide
Organic oxide
Hydrocarbon derivative
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	0.056	ChemAxon
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	8	ChemAxon
Refractivity	95.38 m³·mol⁻¹	ChemAxon
Polarizability	40.35 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

44203310

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Magri M: Writing a Quality Management Plan. 2021. [PubMed:36122136 ]
Visioli F, Poli A: Prevention and Treatment of Atherosclerosis: The Use of Nutraceuticals and Functional Foods. 2022. [PubMed:36122131 ]
Orrantia-Borunda E, Anchondo-Nunez P, Acuna-Aguilar LE, Gomez-Valles FO, Ramirez-Valdespino CA: Subtypes of Breast Cancer. 2022 Aug 6. [PubMed:36122153 ]
Boren J, Taskinen MR: Metabolism of Triglyceride-Rich Lipoproteins. 2022. [PubMed:36122119 ]
Herrema H, Nieuwdorp M, Groen AK: Microbiome and Cardiovascular Disease. 2022. [PubMed:36122116 ]
LOTUS database [Link]

Showing NP-Card for [(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate (NP0309356)

MOL for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D MOL for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D SDF for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D-SDF for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

PDB for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D PDB for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

SMILES for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

INCHI for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

Structure for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)

3D Structure for NP0309356 ([(2r,3s,4s,5r,6r)-6-(2-cyano-2-ethylethoxy)-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate)