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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (4) Show 4 proteins XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 09:22:06 UTC

Update Date

2021-10-01 21:28:28 UTC

HMDB ID

HMDB0251772

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Emerin

Description

bis[(4-methoxyphenyl)methylidene]butanedinitrile 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. bis[(4-methoxyphenyl)methylidene]butanedinitrile is an extremely weak basic (essentially neutral) compound (based on its pKa). This compound has been identified in human blood as reported by (PMID: 31557052 ). Emerin is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Emerin is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0251772
     RDKit          3D
Emerin
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.7021   -0.9835   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    0.2827   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    0.3697    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.5930    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.7567    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.6955    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.8707    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.3504    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.3865   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.9644   -1.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.4772    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1733    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.7408    2.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0459   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.0020   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -1.0993   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.0717   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    0.0638    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    0.1124    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837   -1.0290    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.1653    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.1382    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.5483    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -0.6871    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -1.7867    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.2877   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062   -0.9702   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.4632    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    2.7369    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.4117    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.5860   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -2.0099   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -1.9521   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -1.8535    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0613   -0.7744    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699   -1.3957   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    2.0621    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    2.0284    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.4185    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.6432   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 22 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END


  Mrv1533004191523572D          

 24 25  0  0  0  0            999 V2000
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -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
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.0625    0.0000 N   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
    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
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 O   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
    1.4289   -2.4750    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
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  4  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  3  0  0  0  0
  8 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  2  0  0  0  0
 14 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
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 13 20  1  0  0  0  0
 11 21  1  0  0  0  0
 21 22  3  0  0  0  0
  6 23  1  0  0  0  0
 23 24  2  0  0  0  0
  3 24  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0251772

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=CC=C(C=C(C#N)C(=CC2=CC=C(OC)C=C2)C#N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-12H,1-2H3

> <INCHI_KEY>
HCHFRAXBELVCGG-UHFFFAOYSA-N

> <FORMULA>
C20H16N2O2

> <MOLECULAR_WEIGHT>
316.36

> <EXACT_MASS>
316.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
34.815453773677866

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
bis[(4-methoxyphenyl)methylidene]butanedinitrile

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
3.8442988013333332

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.524317193346205

> <JCHEM_POLAR_SURFACE_AREA>
66.03999999999999

> <JCHEM_REFRACTIVITY>
94.71480000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bis[(4-methoxyphenyl)methylidene]butanedinitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0251772
     RDKit          3D
Emerin
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.7021   -0.9835   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    0.2827   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    0.3697    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.5930    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.7567    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.6955    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.8707    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.3504    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.3865   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.9644   -1.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.4772    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1733    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.7408    2.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0459   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.0020   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -1.0993   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.0717   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    0.0638    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    0.1124    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837   -1.0290    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.1653    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.1382    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.5483    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -0.6871    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -1.7867    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.2877   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062   -0.9702   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.4632    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    2.7369    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.4117    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.5860   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -2.0099   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -1.9521   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -1.8535    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0613   -0.7744    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699   -1.3957   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    2.0621    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    2.0284    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.4185    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.6432   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 22 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

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       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002   1.540   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       4.001  -3.850   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -0.000  -4.620   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       9.336  -8.470   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   23                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9                                                            
CONECT   11    8   12   21                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   19                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   16   20                                                       
CONECT   20   19   13                                                       
CONECT   21   11   22                                                       
CONECT   22   21                                                            
CONECT   23    6   24                                                       
CONECT   24   23    3                                                       
MASTER        0    0    0    0    0    0    0    0   24    0   50    0
END

COMPND    HMDB0251772
HETATM    1  C1  UNL     1       7.702  -0.984  -0.572  1.00  0.00           C  
HETATM    2  O1  UNL     1       7.166   0.283  -0.206  1.00  0.00           O  
HETATM    3  C2  UNL     1       5.821   0.370   0.093  1.00  0.00           C  
HETATM    4  C3  UNL     1       5.305   1.593   0.446  1.00  0.00           C  
HETATM    5  C4  UNL     1       3.985   1.757   0.755  1.00  0.00           C  
HETATM    6  C5  UNL     1       3.101   0.695   0.727  1.00  0.00           C  
HETATM    7  C6  UNL     1       1.700   0.871   1.081  1.00  0.00           C  
HETATM    8  C7  UNL     1       0.769   0.350   0.303  1.00  0.00           C  
HETATM    9  C8  UNL     1       1.143  -0.387  -0.898  1.00  0.00           C  
HETATM   10  N1  UNL     1       1.421  -0.964  -1.872  1.00  0.00           N  
HETATM   11  C9  UNL     1      -0.653   0.477   0.605  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.038   1.173   1.786  1.00  0.00           C  
HETATM   13  N2  UNL     1      -1.334   1.741   2.776  1.00  0.00           N  
HETATM   14  C11 UNL     1      -1.531  -0.046  -0.183  1.00  0.00           C  
HETATM   15  C12 UNL     1      -2.989   0.002  -0.007  1.00  0.00           C  
HETATM   16  C13 UNL     1      -3.781  -1.099  -0.269  1.00  0.00           C  
HETATM   17  C14 UNL     1      -5.152  -1.072  -0.115  1.00  0.00           C  
HETATM   18  C15 UNL     1      -5.804   0.064   0.311  1.00  0.00           C  
HETATM   19  O2  UNL     1      -7.195   0.112   0.473  1.00  0.00           O  
HETATM   20  C16 UNL     1      -7.984  -1.029   0.200  1.00  0.00           C  
HETATM   21  C17 UNL     1      -5.017   1.165   0.573  1.00  0.00           C  
HETATM   22  C18 UNL     1      -3.631   1.138   0.417  1.00  0.00           C  
HETATM   23  C19 UNL     1       3.603  -0.548   0.373  1.00  0.00           C  
HETATM   24  C20 UNL     1       4.936  -0.687   0.066  1.00  0.00           C  
HETATM   25  H1  UNL     1       7.369  -1.787   0.138  1.00  0.00           H  
HETATM   26  H2  UNL     1       7.319  -1.288  -1.561  1.00  0.00           H  
HETATM   27  H3  UNL     1       8.806  -0.970  -0.509  1.00  0.00           H  
HETATM   28  H4  UNL     1       5.970   2.463   0.481  1.00  0.00           H  
HETATM   29  H5  UNL     1       3.572   2.737   1.039  1.00  0.00           H  
HETATM   30  H6  UNL     1       1.371   1.412   1.960  1.00  0.00           H  
HETATM   31  H7  UNL     1      -1.160  -0.586  -1.082  1.00  0.00           H  
HETATM   32  H8  UNL     1      -3.277  -2.010  -0.610  1.00  0.00           H  
HETATM   33  H9  UNL     1      -5.771  -1.952  -0.325  1.00  0.00           H  
HETATM   34  H10 UNL     1      -7.792  -1.854   0.919  1.00  0.00           H  
HETATM   35  H11 UNL     1      -9.061  -0.774   0.115  1.00  0.00           H  
HETATM   36  H12 UNL     1      -7.670  -1.396  -0.799  1.00  0.00           H  
HETATM   37  H13 UNL     1      -5.517   2.062   0.908  1.00  0.00           H  
HETATM   38  H14 UNL     1      -3.034   2.028   0.625  1.00  0.00           H  
HETATM   39  H15 UNL     1       2.966  -1.419   0.348  1.00  0.00           H  
HETATM   40  H16 UNL     1       5.368  -1.643  -0.217  1.00  0.00           H  
CONECT    1    2   25   26   27
CONECT    2    3
CONECT    3    4    4   24
CONECT    4    5   28
CONECT    5    6    6   29
CONECT    6    7   23
CONECT    7    8    8   30
CONECT    8    9   11
CONECT    9   10   10   10
CONECT   11   12   14   14
CONECT   12   13   13   13
CONECT   14   15   31
CONECT   15   16   16   22
CONECT   16   17   32
CONECT   17   18   18   33
CONECT   18   19   21
CONECT   19   20
CONECT   20   34   35   36
CONECT   21   22   22   37
CONECT   22   38
CONECT   23   24   24   39
CONECT   24   40
END

HMDB0251772
     RDKit          3D
Emerin
 40 41  0  0  0  0  0  0  0  0999 V2000
    7.7021   -0.9835   -0.5721 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1658    0.2827   -0.2064 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8207    0.3697    0.0926 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3055    1.5930    0.4457 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9854    1.7567    0.7548 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1006    0.6955    0.7270 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6997    0.8707    1.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7694    0.3504    0.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1430   -0.3865   -0.8979 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4212   -0.9644   -1.8722 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6535    0.4772    0.6049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0376    1.1733    1.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.7408    2.7762 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5311   -0.0459   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9885    0.0020   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7812   -1.0993   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1516   -1.0717   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8042    0.0638    0.3106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1954    0.1124    0.4732 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9837   -1.0290    0.2003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0173    1.1653    0.5729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6312    1.1382    0.4172 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6031   -0.5483    0.3731 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9360   -0.6871    0.0661 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3690   -1.7867    0.1383 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3186   -1.2877   -1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062   -0.9702   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9703    2.4632    0.4809 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5717    2.7369    1.0392 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3711    1.4117    1.9599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -0.5860   -1.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2774   -2.0099   -0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7708   -1.9521   -0.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7916   -1.8535    0.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0613   -0.7744    0.1149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6699   -1.3957   -0.7987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5173    2.0621    0.9076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0342    2.0284    0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9657   -1.4185    0.3481 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3678   -1.6432   -0.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  9 10  3  0
  8 11  1  0
 11 12  1  0
 12 13  3  0
 11 14  2  3
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 18 21  1  0
 21 22  2  0
  6 23  1  0
 23 24  2  0
 24  3  1  0
 22 15  1  0
  1 25  1  0
  1 26  1  0
  1 27  1  0
  4 28  1  0
  5 29  1  0
  7 30  1  0
 14 31  1  0
 16 32  1  0
 17 33  1  0
 20 34  1  0
 20 35  1  0
 20 36  1  0
 21 37  1  0
 22 38  1  0
 23 39  1  0
 24 40  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₂O₂

Average Molecular Weight

316.36

Monoisotopic Molecular Weight

316.121177763

IUPAC Name

bis[(4-methoxyphenyl)methylidene]butanedinitrile

Traditional Name

bis[(4-methoxyphenyl)methylidene]butanedinitrile

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C(C#N)C(=CC2=CC=C(OC)C=C2)C#N)C=C1

InChI Identifier

InChI=1S/C20H16N2O2/c1-23-19-7-3-15(4-8-19)11-17(13-21)18(14-22)12-16-5-9-20(24-2)10-6-16/h3-12H,1-2H3

InChI Key

HCHFRAXBELVCGG-UHFFFAOYSA-N

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

Norlignan skeleton
Phenoxy compound
Anisole
Methoxybenzene
Phenol ether
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Ether
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular 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

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	3.83	ALOGPS
logP	3.84	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	66.04 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	94.71 m³·mol⁻¹	ChemAxon
Polarizability	34.82 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	179.511	30932474
DeepCCS	[M-H]-	177.153	30932474
DeepCCS	[M-2H]-	211.466	30932474
DeepCCS	[M+Na]+	187.756	30932474
AllCCS	[M+H]+	176.8	32859911
AllCCS	[M+H-H2O]+	173.6	32859911
AllCCS	[M+NH4]+	179.7	32859911
AllCCS	[M+Na]+	180.5	32859911
AllCCS	[M-H]-	179.6	32859911
AllCCS	[M+Na-2H]-	178.9	32859911
AllCCS	[M+HCOO]-	178.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Emerin	COC1=CC=C(C=C(C#N)C(=CC2=CC=C(OC)C=C2)C#N)C=C1	4260.8	Standard polar	33892256
Emerin	COC1=CC=C(C=C(C#N)C(=CC2=CC=C(OC)C=C2)C#N)C=C1	2656.4	Standard non polar	33892256
Emerin	COC1=CC=C(C=C(C#N)C(=CC2=CC=C(OC)C=C2)C#N)C=C1	3074.7	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Emerin GC-MS (Non-derivatized) - 70eV, Positive	splash10-0gi0-0679000000-502f81db6c234e26d61e	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Emerin GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emerin 10V, Positive-QTOF	splash10-014i-0009000000-46baf6ca560d45e09626	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emerin 20V, Positive-QTOF	splash10-014i-0549000000-72ddfaa96cee9265cb17	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emerin 40V, Positive-QTOF	splash10-069r-1940000000-1557c203e32f9a1e257c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emerin 10V, Negative-QTOF	splash10-014i-0009000000-86e08098af6d41f0572c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emerin 20V, Negative-QTOF	splash10-014i-0159000000-d207343c604661d008f3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Emerin 40V, Negative-QTOF	splash10-05aj-0190000000-7025ec2122d5e06600e0	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB 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

181668

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Enzymes

Enzyme Details

1. Transmembrane protein 43

General function:: Not Available
Specific function:: May have an important role in maintaining nuclear envelope structure by organizing protein complexes at the inner nuclear membrane. Required for retaining emerin at the inner nuclear membrane (By similarity).
Gene Name:: TMEM43
Uniprot ID:: Q9BTV4
Molecular weight:: 44875.115

Enzyme Details

2. Serine/threonine-protein kinase US3 homolog

General function:: Not Available
Specific function:: Multifunctional serine/threonine kinase that plays a role in several processes including egress of virus particles from the nucleus, modulation of the actin cytoskeleton and inhibition of apoptosis. Phosphorylates proteins 24 and 27, two critical regulators of capsid budding from nucleus to endoplasmic reticulum, thereby facilitating virion egress. Modulates and redistributes host components of the nuclear envelope, including LMNA, emerin/EMD and the nuclear matrix protein MATR3. Phosphorylates envelope glycoprotein B (gB), probably to direct it to the cell surface. Promotes virus intracellular spread by restructuring host cell cytoskeleton. Blocks host apoptosis to extend cell survival and allow efficient viral replication. Promotes viral gene expression by phosphorylating host HDAC2 to reduce viral genome silencing (By similarity). Downregulates class I major histocompatibility complex (MHC-I) surface expression. Additionally, phosphorylates IE62 and targets it to the cytoplasm. The nuclear exclusion of IE62 enables the packaging of abundant levels of IE62 into virions.
Gene Name:: 66
Uniprot ID:: P09251
Molecular weight:: 43679.27

Enzyme Details

3. Serine/threonine-protein kinase US3

General function:: Not Available
Specific function:: Multifunctional serine/threonine kinase that plays a role in several processes including egress of virus particles from the nucleus, modulation of the actin cytoskeleton and inhibition of apoptosis. Phosphorylates UL31 and UL34, two critical regulators of capsid budding from nucleus to endoplasmic reticulum, thereby facilitating virion egress. Modulates and redistributes host components of the nuclear envelope, including LMNA, emerin/EMD and the nuclear matrix protein MATR3. Phosphorylates envelope glycoprotein B (gB), probably to direct it to the cell surface. Promotes virus intracellular spread by restructuring host cell cytoskeleton. Blocks host apoptosis to extend cell survival and allow efficient viral replication. Promotes viral gene expression by phosphorylating host HDAC2 to reduce viral genome silencing.
Gene Name:: US3
Uniprot ID:: P04413
Molecular weight:: 52833.95

Enzyme Details

4. Serine/threonine-protein kinase US3

General function:: Not Available
Specific function:: Multifunctional serine/threonine kinase that plays a role in several processes including egress of virus particles from the nucleus, modulation of the actin cytoskeleton and inhibition of apoptosis. Phosphorylates UL31 and UL34, two critical regulators of capsid budding from nucleus to endoplasmic reticulum, thereby facilitating virion egress. Modulates and redistributes host components of the nuclear envelope, including LMNA, emerin/EMD and the nuclear matrix protein MATR3. Phosphorylates envelope glycoprotein B (gB), probably to direct it to the cell surface. Promotes virus intracellular spread by restructuring host cell cytoskeleton. Blocks host apoptosis to extend cell survival and allow efficient viral replication. Promotes viral gene expression by phosphorylating host HDAC2 to reduce viral genome silencing (By similarity).
Gene Name:: US3
Uniprot ID:: P13287
Molecular weight:: 52677.02

Showing metabocard for Emerin (HMDB0251772)

MOL for HMDB0251772 (Emerin)

3D MOL for HMDB0251772 (Emerin)

3D SDF for HMDB0251772 (Emerin)

3D-SDF for HMDB0251772 (Emerin)

PDB for HMDB0251772 (Emerin)

3D PDB for HMDB0251772 (Emerin)

SMILES for HMDB0251772 (Emerin)

INCHI for HMDB0251772 (Emerin)

Structure for HMDB0251772 (Emerin)

3D Structure for HMDB0251772 (Emerin)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra

Enzymes