NP-MRD: Showing NP-Card for erythro-Guaiacylglycerol beta-sinapyl ether (NP0138538)

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Record Information

Version

2.0

Created at

2022-06-29 17:34:10 UTC

Updated at

2022-06-29 17:34:11 UTC

NP-MRD ID

NP0138538

Secondary Accession Numbers

None

Natural Product Identification

Common Name

erythro-Guaiacylglycerol beta-sinapyl ether

Description

Erythro-Guaiacylglycerol beta-sinapyl ether belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed. erythro-Guaiacylglycerol beta-sinapyl ether is found in Bambusa emeiensis. Based on a literature review very few articles have been published on erythro-Guaiacylglycerol beta-sinapyl ether.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652306292219342D          

 29 30  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
   -1.4289   -1.6500    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
   -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 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
   -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
   -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  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  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 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
   -6.4302   -2.8875    0.0000 C   0  0  0  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
   -7.1447   -4.1250    0.0000 O   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
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  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
   -2.8579   -4.9500    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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  6  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END

     RDKit          3D

 55 56  0  0  0  0  0  0  0  0999 V2000
   -3.9131    3.0190   -0.6931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7745    2.1171   -1.3303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6232    0.7509   -1.0957 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6290    0.2856   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4531   -1.0562    0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3928   -1.5298    0.9271 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3282   -0.8081    2.0949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0812   -1.7462    0.2394 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2448   -2.7492   -0.9096 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9356   -2.2263   -1.9750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3949   -0.6104   -0.1635 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9012   -0.2543    0.1316 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9764   -0.6644   -0.6354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7261   -1.4551   -1.7267 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7644   -1.9287   -2.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2719   -0.3184   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5508    0.4827    0.7454 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9332    0.8371    1.0231 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3307    1.5875    2.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7846    1.9052    2.2450 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1221    1.4041    3.5018 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4836    0.8943    1.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1621    0.5335    1.2163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1395    0.9798    2.0243 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4520    1.7930    3.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3213   -1.9212   -0.6319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3049   -1.4676   -1.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4704   -0.1300   -1.7226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4510    0.3691   -2.5704 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8584    2.8790   -1.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1949    4.0610   -0.9668 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9392    2.8616    0.4161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9469    0.9777    0.2666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7354   -2.5633    1.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9119   -0.0157    2.1198 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4108   -2.2916    0.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2885   -3.2382   -1.1693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8856   -3.5698   -0.4775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7401   -1.2987   -2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5492   -2.3680   -1.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659   -2.6739   -3.2900 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2203   -1.1158   -3.1725 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1000   -0.6487   -0.9674 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7160    0.4692    0.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5828    1.9716    2.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9906    2.9746    2.1297 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3475    1.3087    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1966    0.4119    3.3971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6494    1.5193    2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9551    2.7454    2.8240 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1586    1.2758    3.8251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4486    2.0468    3.7274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2189   -2.9753   -0.4627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9520   -2.1736   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5813    1.3370   -2.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 14  1  0
 14 13  1  0
 13 16  2  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 17 22  2  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 23 12  2  0
 12 11  1  0
 11  8  1  0
  8  9  1  0
  9 10  1  0
  8  6  1  0
  6  7  1  0
  6  5  1  0
  5  4  2  0
  4  3  1  0
  3  2  1  0
  2  1  1  0
  3 28  2  0
 28 29  1  0
 28 27  1  0
 27 26  2  0
 12 13  1  0
 26  5  1  0
 15 40  1  0
 15 41  1  0
 15 42  1  0
 16 43  1  0
 18 44  1  0
 19 45  1  0
 20 46  1  0
 20 47  1  0
 21 48  1  0
 22 49  1  0
 25 50  1  0
 25 51  1  0
 25 52  1  0
  8 36  1  1
  9 37  1  0
  9 38  1  0
 10 39  1  0
  6 34  1  1
  7 35  1  0
  4 33  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
 29 55  1  0
 27 54  1  0
 26 53  1  0
M  END


  Mrv1652306292219342D          

 29 30  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
   -1.4289   -1.6500    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
   -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 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
   -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
   -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  2  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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0013   -2.8875    0.0000 C   0  0  0  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 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
   -6.4302   -2.8875    0.0000 C   0  0  0  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
   -7.1447   -4.1250    0.0000 O   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
   -6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -1.6500    0.0000 O   0  0  0  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
   -2.8579   -4.9500    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
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    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
  8  9  1  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 13 23  1  6  0  0  0
  7 24  1  0  0  0  0
 24 25  1  0  0  0  0
  5 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0138538

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(\C=C\CO)=CC(OC)=C1O[C@H](CO)[C@@H](O)C1=CC(OC)=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20+/m1/s1

> <INCHI_KEY>
JVQPMSYMHZSFNV-UHDDOPSISA-N

> <FORMULA>
C21H26O8

> <MOLECULAR_WEIGHT>
406.431

> <EXACT_MASS>
406.162767797

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
42.16758683029332

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}propane-1,3-diol

> <ALOGPS_LOGP>
2.15

> <JCHEM_LOGP>
1.3453645709999997

> <ALOGPS_LOGS>
-3.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.43926611058227

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.908704847134354

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5264907609046254

> <JCHEM_POLAR_SURFACE_AREA>
117.84000000000002

> <JCHEM_REFRACTIVITY>
107.56380000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R)-1-(4-hydroxy-3-methoxyphenyl)-2-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2,6-dimethoxyphenoxy}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      -2.667  -3.080   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.667  -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  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+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  C   UNK     0     -10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -12.003  -6.930   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     -10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0     -13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0     -10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   24  O   UNK     0      -5.335  -7.700   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       2.667  -9.240   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   26                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   24                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   13                                                  
CONECT   11   10   12                                                       
CONECT   12   11                                                            
CONECT   13   10   14   23                                                  
CONECT   14   13   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18   20                                                  
CONECT   18   17   19                                                       
CONECT   19   18   14                                                       
CONECT   20   17                                                            
CONECT   21   16   22                                                       
CONECT   22   21                                                            
CONECT   23   13                                                            
CONECT   24    7   25                                                       
CONECT   25   24                                                            
CONECT   26    5   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28                                                            
MASTER        0    0    0    0    0    0    0    0   29    0   60    0
END

View in JSmol

Synonyms

Value	Source
Erythro-guaiacylglycerol b-sinapyl ether	Generator
Erythro-guaiacylglycerol β-sinapyl ether	Generator

Chemical Formula

C₂₁H₂₆O₈

Average Mass

406.4310 Da

Monoisotopic Mass

406.16277 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

877875-96-2

SMILES

COC1=CC(\C=C\CO)=CC(OC)=C1O[C@H](CO)[C@@H](O)C1=CC(OC)=C(O)C=C1

InChI Identifier

InChI=1S/C21H26O8/c1-26-16-11-14(6-7-15(16)24)20(25)19(12-23)29-21-17(27-2)9-13(5-4-8-22)10-18(21)28-3/h4-7,9-11,19-20,22-25H,8,12H2,1-3H3/b5-4+/t19-,20+/m1/s1

InChI Key

JVQPMSYMHZSFNV-UHDDOPSISA-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
Bambusa emeiensis	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as lignans, neolignans and related compounds. These are plant products of low molecular weight formed primarily from oxidative coupling of two p-propylphenol moieties. They can also be described as micromolecules with two phenylpropanoid units coupled together. They can be attached in various manners, like C5-C5', C8-C8'. Most known natural lignans are oxidized at C9 and C9´ and, based upon the way in which oxygen is incorporated into the skeleton and on the cyclization patterns, a wide range of lignans of very different structural types can be formed.

Kingdom

Organic compounds

Super Class

Lignans, neolignans and related compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Lignans, neolignans and related compounds

Alternative Parents

Substituents

Neolignan skeleton
M-dimethoxybenzene
Dimethoxybenzene
Cinnamyl alcohol
Methoxyphenol
Phenoxy compound
Anisole
Methoxybenzene
Styrene
Phenol ether
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Phenol
Benzenoid
Monocyclic benzene moiety
Secondary alcohol
Ether
Alcohol
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxygen compound
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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

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

30772630

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

101394751

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for erythro-Guaiacylglycerol beta-sinapyl ether (NP0138538)

MOL for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

3D MOL for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

3D SDF for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

3D-SDF for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

PDB for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

3D PDB for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

SMILES for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

INCHI for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

Structure for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)

3D Structure for NP0138538 (erythro-Guaiacylglycerol beta-sinapyl ether)