NP-MRD: Showing NP-Card for threo-7-O-Methylguaiacylglycerol beta-coniferyl ether (NP0141278)

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Record Information

Version

2.0

Created at

2022-06-29 22:42:38 UTC

Updated at

2022-06-29 22:42:39 UTC

NP-MRD ID

NP0141278

Secondary Accession Numbers

None

Natural Product Identification

Common Name

threo-7-O-Methylguaiacylglycerol beta-coniferyl ether

Description

Based on a literature review very few articles have been published on 150333-85-0.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306302200422D          

 28 29  0  0  0  0            999 V2000
    1.0164   -2.3645    0.0000 C   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
    2.1434   -2.0625    0.0000 C   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   -3.3000    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
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    3.3000    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 23 20  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 54 55  0  0  0  0  0  0  0  0999 V2000
   -6.3852    1.2645    1.7921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3888    0.4106    0.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2877    0.0313   -0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9828    0.4520    0.2247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9321    0.0336   -0.5424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5508    0.5365   -0.1768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6643    1.8804    0.1584 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2313    2.7105   -0.8646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9530   -0.2713    0.8966 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9397   -0.4328    2.0873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8881   -1.6090    0.3829 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2376    0.0922    1.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4875    0.2801    0.9718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8723    1.5468    0.5958 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130    1.8239    0.1031 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830    0.8090   -0.0487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3871    1.2192   -0.4951 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5353    0.7117   -0.3954 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1618   -0.4511    0.1721 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5049   -1.4016    0.8471 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6752   -0.4381    0.3296 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4223   -0.7228    0.8291 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0719   -2.0144    1.1982 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9368   -3.1115    1.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0837   -0.8048   -1.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3739   -1.2500   -1.8929 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4378   -0.8199   -1.1078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7263   -1.2694   -1.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5895    2.0494    1.7428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3503    1.8505    1.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3745    0.7545    2.7682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8988    1.1257    1.0752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0161    0.5116   -1.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2047    2.5233   -1.1415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3169    3.7894   -0.5638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9503    2.5670   -1.7052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8196   -1.0302    1.7882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4140   -1.0678    2.8607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1439    0.5200    2.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2237   -1.6386   -0.3439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2022    2.4019    0.6904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4135    2.8246   -0.1903 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3939    2.2200   -1.0908 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3868    1.3581   -0.9115 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0390   -0.1114    0.8587 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7571   -0.9908   -0.6651 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4905   -2.2819    0.4173 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -1.2711    0.1921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3172   -4.0341    1.2622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3220   -3.1842    0.0651 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7256   -3.1334    1.8664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2786   -1.1587   -2.2252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5712   -1.9116   -2.7066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8823   -1.8878   -2.1780 H   0  0  0  0  0  0  0  0  0  0  0  0
  8  7  1  0
  7  6  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 27  2  0
 27 28  1  0
 27 26  1  0
 26 25  2  0
  6  9  1  0
  9 10  1  0
  9 11  1  6
  9 12  1  0
 12 13  1  0
 13 22  2  0
 22 23  1  0
 23 24  1  0
 22 21  1  0
 21 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 16 15  1  0
 15 14  2  0
 25  5  1  0
 14 13  1  0
  8 34  1  0
  8 35  1  0
  8 36  1  0
  6 33  1  6
  4 32  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
 28 54  1  0
 26 53  1  0
 25 52  1  0
 10 37  1  0
 10 38  1  0
 10 39  1  0
 11 40  1  0
 24 49  1  0
 24 50  1  0
 24 51  1  0
 21 48  1  0
 17 43  1  0
 18 44  1  0
 19 45  1  0
 19 46  1  0
 20 47  1  0
 15 42  1  0
 14 41  1  0
M  END


  Mrv1652306302200422D          

 28 29  0  0  0  0            999 V2000
    1.0164   -2.3645    0.0000 C   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
    2.1434   -2.0625    0.0000 C   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   -3.3000    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
    2.1434   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -4.5375    0.0000 O   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
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -0.9355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    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
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    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
    1.4289    3.3000    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
   -0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    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  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  7 10  1  0  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
  3 13  1  0  0  0  0
 13 14  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 23 20  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 18 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0141278

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(C1=CC(OC)=C(O)C=C1)C(C)(O)OC1=C(OC)C=C(C=CCO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O7/c1-21(24,20(27-4)15-8-9-16(23)18(13-15)25-2)28-17-10-7-14(6-5-11-22)12-19(17)26-3/h5-10,12-13,20,22-24H,11H2,1-4H3

> <INCHI_KEY>
VZXDQXGMVOLSGQ-UHFFFAOYSA-N

> <FORMULA>
C21H26O7

> <MOLECULAR_WEIGHT>
390.432

> <EXACT_MASS>
390.167853177

$$$$

HEADER    PROTEIN                                 30-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-JUN-22         0                                  
HETATM    1  C   UNK     0       1.897  -4.414   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -8.470   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001 -10.010   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       6.668  -8.470   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       3.437  -1.746   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.334   6.930   0.000  0.00  0.00           O+0
HETATM   27  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.667   0.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   15   16                                             
CONECT    3    2    4   13                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7                                                            
CONECT   11    6   12                                                       
CONECT   12   11                                                            
CONECT   13    3   14                                                       
CONECT   14   13                                                            
CONECT   15    2                                                            
CONECT   16    2   17                                                       
CONECT   17   16   18   22                                                  
CONECT   18   17   19   27                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   17                                                       
CONECT   23   20   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   18   28                                                       
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   58    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₆O₇

Average Mass

390.4320 Da

Monoisotopic Mass

390.16785 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(C1=CC(OC)=C(O)C=C1)C(C)(O)OC1=C(OC)C=C(C=CCO)C=C1

InChI Identifier

InChI=1S/C21H26O7/c1-21(24,20(27-4)15-8-9-16(23)18(13-15)25-2)28-17-10-7-14(6-5-11-22)12-19(17)26-3/h5-10,12-13,20,22-24H,11H2,1-4H3

InChI Key

VZXDQXGMVOLSGQ-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

Classification

Not classified

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

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

72381729

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

137796542

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for threo-7-O-Methylguaiacylglycerol beta-coniferyl ether (NP0141278)

MOL for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

3D MOL for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

3D SDF for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

3D-SDF for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

PDB for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

3D PDB for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

SMILES for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

INCHI for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

Structure for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)

3D Structure for NP0141278 (threo-7-O-Methylguaiacylglycerol beta-coniferyl ether)