NP-MRD: Showing NP-Card for threo-Guaiacylglycerol beta-coniferyl ether (NP0138657)

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Record Information

Version

1.0

Created at

2022-06-29 17:39:38 UTC

Updated at

2022-06-29 17:39:38 UTC

NP-MRD ID

NP0138657

Secondary Accession Numbers

None

Natural Product Identification

Common Name

threo-Guaiacylglycerol beta-coniferyl ether

Description

threo-Guaiacylglycerol beta-coniferyl ether is found in Lepisorus contortus and Pluchea indica.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219392D          

 27 28  0  0  1  0            999 V2000
    2.1434   -1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    2.1434   -2.8875    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    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
    5.0013   -3.7125    0.0000 C   0  0  0  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
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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  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  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  6  0  0  0
M  END

     RDKit          3D

 51 52  0  0  0  0  0  0  0  0999 V2000
   -4.5247    3.2496   -0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4610    2.1994    0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0285    0.9383    0.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909    0.6749    0.5153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2170   -0.5798    0.8282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7732   -0.8561    1.0470 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5544   -1.6490    2.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2359   -1.5598   -0.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7313   -0.8358   -1.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -1.5144   -2.5809 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0966   -1.7953   -0.0814 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -1.0339   -0.1098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2482    0.3263   -0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4603    1.0173   -0.2647 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6628    0.3751   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9595    1.0351   -0.1577 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1103    2.3412   -0.2848 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642    2.9832   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4731    2.0625   -0.1535 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6167   -1.0009   -0.0079 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4507   -1.7043    0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -3.0842    0.1529 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6472   -3.7716    0.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1143   -1.6170    0.9426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4501   -1.3595    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9420   -0.1120    0.4263 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2954    0.1024    0.2304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0427    4.1635   -0.4944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    3.4174    0.8754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7043    2.9835   -0.8206 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    1.4708    0.4332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2658    0.1010    1.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8714   -1.1681    2.9765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7727   -2.5818   -0.2292 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5018    0.2135   -1.4940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8697   -0.9252   -1.3443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4779   -1.2782   -2.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    0.8990   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4383    2.0738   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8916    0.4750   -0.0599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2520    2.9820   -0.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5580    3.4550   -1.3041 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4751    3.8020    0.4333 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1755    2.1420   -0.8444 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5456   -1.5637    0.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2590   -3.4588   -0.6096 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -4.8584    0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185   -3.4215    1.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7482   -2.6118    1.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1504   -2.1800    0.8313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6117    1.0375    0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3 26  2  0
 26 27  1  0
 26 25  1  0
 25 24  2  0
 24  5  1  0
  5  4  2  0
  5  6  1  0
  6  7  1  0
  6  8  1  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 12 21  2  0
 21 22  1  0
 22 23  1  0
 21 20  1  0
 20 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 15 14  1  0
 14 13  2  0
  4  3  1  0
 13 12  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
 27 51  1  0
 25 50  1  0
 24 49  1  0
  4 31  1  0
  6 32  1  1
  7 33  1  0
  8 34  1  6
  9 35  1  0
  9 36  1  0
 10 37  1  0
 23 46  1  0
 23 47  1  0
 23 48  1  0
 20 45  1  0
 16 40  1  0
 17 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 14 39  1  0
 13 38  1  0
M  END


  Mrv1652306292219392D          

 27 28  0  0  1  0            999 V2000
    2.1434   -1.2375    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   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
    2.1434   -2.8875    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
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    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
    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
    5.0013   -3.7125    0.0000 C   0  0  0  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
    5.7158   -2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    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  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  2  0  0  0  0
  3  8  1  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  4 13  1  0  0  0  0
 14 13  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 21 24  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 17 27  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0138657

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C(O)C=CC(=C1)[C@@H](O)[C@@H](CO)OC1=C(OC)C=C(\C=C\CO)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1

> <INCHI_KEY>
FYEZJIXULOZDRT-FMEUAVTJSA-N

> <FORMULA>
C20H24O7

> <MOLECULAR_WEIGHT>
376.405

> <EXACT_MASS>
376.152203113

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
39.66301188061567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
1.5030358366666674

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.439448081626555

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908704930019113

> <JCHEM_PKA_STRONGEST_BASIC>
-2.526351163764912

> <JCHEM_POLAR_SURFACE_AREA>
108.61000000000001

> <JCHEM_REFRACTIVITY>
101.1006

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}propane-1,3-diol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-JUN-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-JUN-22         0                                  
HETATM    1  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -6.930   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  -6.930   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.334  -6.930   0.000  0.00  0.00           O+0
HETATM   13  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      10.669  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      14.670  -6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      16.004  -7.700   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0      16.004  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.338  -5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669  -3.080   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   13                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7    3                                                       
CONECT    9    7   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13    4   14                                                       
CONECT   14   13   15   17                                                  
CONECT   15   14   16                                                       
CONECT   16   15                                                            
CONECT   17   14   18   27                                                  
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   21                                                            
CONECT   25   20   26                                                       
CONECT   26   25                                                            
CONECT   27   17                                                            
MASTER        0    0    0    0    0    0    0    0   27    0   56    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₀H₂₄O₇

Average Mass

376.4050 Da

Monoisotopic Mass

376.15220 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

869799-76-8

SMILES

COC1=C(O)C=CC(=C1)[C@@H](O)[C@@H](CO)OC1=C(OC)C=C(\C=C\CO)C=C1

InChI Identifier

InChI=1S/C20H24O7/c1-25-17-11-14(6-7-15(17)23)20(24)19(12-22)27-16-8-5-13(4-3-9-21)10-18(16)26-2/h3-8,10-11,19-24H,9,12H2,1-2H3/b4-3+/t19-,20-/m1/s1

InChI Key

FYEZJIXULOZDRT-FMEUAVTJSA-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
Lepisorus contortus	LOTUS Database	35616633
Pluchea indica	LOTUS Database	35616633

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

Not Available

References

General References

Not Available

Showing NP-Card for threo-Guaiacylglycerol beta-coniferyl ether (NP0138657)

MOL for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

3D MOL for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

3D SDF for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

3D-SDF for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

PDB for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

3D PDB for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

SMILES for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

INCHI for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

Structure for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)

3D Structure for NP0138657 (threo-Guaiacylglycerol beta-coniferyl ether)