Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-11 17:35:22 UTC

Update Date

2022-03-07 02:52:27 UTC

HMDB ID

HMDB0030193

Secondary Accession Numbers

HMDB30193

Metabolite Identification

Common Name

N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide

Description

N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide, also known as N-cinnamoyl-p-prenyloxyphenethylamine, belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Based on a literature review very few articles have been published on N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide.

Structure

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

HMDB0030193
     RDKit          3D
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -8.6813   -1.9991    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864   -1.1438    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9060   -0.2168    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -1.1913    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -0.3325    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -1.1699    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.6828    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -1.5758   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.1072   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2396   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.7544   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.9791   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    1.4711   -1.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    1.2201   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.4847   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.7359   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.5444   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.7506   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.4161   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -1.0475    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -0.4870    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    0.7057    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    1.3119   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.1279   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.6659   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6699   -1.6693    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5528   -1.9314    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131   -3.0220    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    0.8447    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -0.4355   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -0.2681   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -1.8567    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    0.4199    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991    0.2509    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -2.6471   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.8110   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.7111   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.0041   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7252   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.0213   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.3558    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.4105   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    2.0840   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -0.9870   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -1.9812    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.9983    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    1.1236    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.2453   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.1964   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.3477    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25  7  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END


  Mrv0541 05061305042D          

 25 26  0  0  0  0            999 V2000
   -9.2881    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    4.5375    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
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5737    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4302    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    7.4250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1447    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 11  8  1  0  0  0  0
 12  9  2  0  0  0  0
 13 10  2  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 18  1  1  0  0  0  0
 18  2  1  0  0  0  0
 18 15  2  0  0  0  0
 19  6  2  0  0  0  0
 19  7  1  0  0  0  0
 19 10  1  0  0  0  0
 20  8  2  0  0  0  0
 20  9  1  0  0  0  0
 20 14  1  0  0  0  0
 21 11  2  0  0  0  0
 21 12  1  0  0  0  0
 22 13  1  0  0  0  0
 23 16  1  0  0  0  0
 23 22  2  0  0  0  0
 24 22  1  0  0  0  0
 25 17  1  0  0  0  0
 25 21  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0030193

> <DATABASE_NAME>
hmdb

> <SMILES>
CC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10-

> <INCHI_KEY>
GDBYZGRXGDJMHH-RAXLEYEMSA-N

> <FORMULA>
C22H25NO2

> <MOLECULAR_WEIGHT>
335.4394

> <EXACT_MASS>
335.188529049

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.883696814258066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

> <ALOGPS_LOGP>
5.35

> <JCHEM_LOGP>
5.589132985333333

> <ALOGPS_LOGS>
-5.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.854283952959311

> <JCHEM_PKA_STRONGEST_BASIC>
5.261883070909342

> <JCHEM_POLAR_SURFACE_AREA>
41.82000000000001

> <JCHEM_REFRACTIVITY>
105.24949999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.59e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0030193
     RDKit          3D
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -8.6813   -1.9991    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864   -1.1438    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9060   -0.2168    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -1.1913    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -0.3325    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -1.1699    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.6828    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -1.5758   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.1072   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2396   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.7544   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.9791   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    1.4711   -1.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    1.2201   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.4847   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.7359   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.5444   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.7506   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.4161   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -1.0475    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -0.4870    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    0.7057    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    1.3119   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.1279   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.6659   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6699   -1.6693    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5528   -1.9314    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131   -3.0220    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    0.8447    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -0.4355   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -0.2681   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -1.8567    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    0.4199    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991    0.2509    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -2.6471   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.8110   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.7111   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.0041   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7252   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.0213   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.3558    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.4105   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    2.0840   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -0.9870   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -1.9812    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.9983    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    1.1236    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.2453   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.1964   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.3477    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25  7  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

HEADER    PROTEIN                                 06-MAY-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-MAY-13         0                                  
HETATM    1  C   UNK     0     -17.338   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -16.004  10.780   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334   8.470   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   9.240   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0     -10.669  13.860   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -9.336  11.550   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -12.003  13.090   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0     -10.669  10.780   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.002  13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -14.671   8.470   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -6.668  13.090   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -13.337   9.240   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -16.004   9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -9.336  13.090   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.003  11.550   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -5.335  13.860   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      -4.001  11.550   0.000  0.00  0.00           O+0
HETATM   25  O   UNK     0     -13.337  10.780   0.000  0.00  0.00           O+0
CONECT    1   18                                                            
CONECT    2   18                                                            
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4   19                                                       
CONECT    7    5   19                                                       
CONECT    8   11   20                                                       
CONECT    9   12   20                                                       
CONECT   10   13   19                                                       
CONECT   11    8   21                                                       
CONECT   12    9   21                                                       
CONECT   13   10   22                                                       
CONECT   14   16   20                                                       
CONECT   15   17   18                                                       
CONECT   16   14   23                                                       
CONECT   17   15   25                                                       
CONECT   18    1    2   15                                                  
CONECT   19    6    7   10                                                  
CONECT   20    8    9   14                                                  
CONECT   21   11   12   25                                                  
CONECT   22   13   23   24                                                  
CONECT   23   16   22                                                       
CONECT   24   22                                                            
CONECT   25   17   21                                                       
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0030193
HETATM    1  C1  UNL     1      -8.681  -1.999   1.884  1.00  0.00           C  
HETATM    2  C2  UNL     1      -7.586  -1.144   1.318  1.00  0.00           C  
HETATM    3  C3  UNL     1      -7.906  -0.217   0.205  1.00  0.00           C  
HETATM    4  C4  UNL     1      -6.357  -1.191   1.779  1.00  0.00           C  
HETATM    5  C5  UNL     1      -5.307  -0.333   1.194  1.00  0.00           C  
HETATM    6  O1  UNL     1      -4.297  -1.170   0.686  1.00  0.00           O  
HETATM    7  C6  UNL     1      -3.152  -0.683   0.063  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.219  -1.576  -0.403  1.00  0.00           C  
HETATM    9  C8  UNL     1      -1.061  -1.107  -1.032  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.818   0.240  -1.205  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.414   0.754  -1.874  1.00  0.00           C  
HETATM   12  C11 UNL     1       1.525   0.979  -0.842  1.00  0.00           C  
HETATM   13  N1  UNL     1       2.652   1.471  -1.602  1.00  0.00           N  
HETATM   14  C12 UNL     1       3.901   1.220  -1.224  1.00  0.00           C  
HETATM   15  O2  UNL     1       3.993   0.485  -0.097  1.00  0.00           O  
HETATM   16  C13 UNL     1       4.978   1.736  -1.996  1.00  0.00           C  
HETATM   17  C14 UNL     1       6.230   1.544  -1.831  1.00  0.00           C  
HETATM   18  C15 UNL     1       6.872   0.751  -0.849  1.00  0.00           C  
HETATM   19  C16 UNL     1       6.479  -0.416  -0.306  1.00  0.00           C  
HETATM   20  C17 UNL     1       7.146  -1.047   0.751  1.00  0.00           C  
HETATM   21  C18 UNL     1       8.260  -0.487   1.288  1.00  0.00           C  
HETATM   22  C19 UNL     1       8.708   0.706   0.766  1.00  0.00           C  
HETATM   23  C20 UNL     1       8.040   1.312  -0.270  1.00  0.00           C  
HETATM   24  C21 UNL     1      -1.764   1.128  -0.732  1.00  0.00           C  
HETATM   25  C22 UNL     1      -2.916   0.666  -0.106  1.00  0.00           C  
HETATM   26  H1  UNL     1      -9.670  -1.669   1.572  1.00  0.00           H  
HETATM   27  H2  UNL     1      -8.553  -1.931   3.002  1.00  0.00           H  
HETATM   28  H3  UNL     1      -8.513  -3.022   1.514  1.00  0.00           H  
HETATM   29  H4  UNL     1      -7.643   0.845   0.480  1.00  0.00           H  
HETATM   30  H5  UNL     1      -7.315  -0.436  -0.712  1.00  0.00           H  
HETATM   31  H6  UNL     1      -8.985  -0.268  -0.055  1.00  0.00           H  
HETATM   32  H7  UNL     1      -6.105  -1.857   2.587  1.00  0.00           H  
HETATM   33  H8  UNL     1      -4.920   0.420   1.910  1.00  0.00           H  
HETATM   34  H9  UNL     1      -5.699   0.251   0.327  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.398  -2.647  -0.274  1.00  0.00           H  
HETATM   36  H11 UNL     1      -0.348  -1.811  -1.387  1.00  0.00           H  
HETATM   37  H12 UNL     1       0.237   1.711  -2.386  1.00  0.00           H  
HETATM   38  H13 UNL     1       0.761   0.004  -2.614  1.00  0.00           H  
HETATM   39  H14 UNL     1       1.177   1.725  -0.101  1.00  0.00           H  
HETATM   40  H15 UNL     1       1.685  -0.021  -0.394  1.00  0.00           H  
HETATM   41  H16 UNL     1       3.566  -0.356   0.189  1.00  0.00           H  
HETATM   42  H17 UNL     1       4.735   2.410  -2.885  1.00  0.00           H  
HETATM   43  H18 UNL     1       6.931   2.084  -2.576  1.00  0.00           H  
HETATM   44  H19 UNL     1       5.661  -0.987  -0.720  1.00  0.00           H  
HETATM   45  H20 UNL     1       6.777  -1.981   1.143  1.00  0.00           H  
HETATM   46  H21 UNL     1       8.753  -0.998   2.104  1.00  0.00           H  
HETATM   47  H22 UNL     1       9.599   1.124   1.217  1.00  0.00           H  
HETATM   48  H23 UNL     1       8.411   2.245  -0.660  1.00  0.00           H  
HETATM   49  H24 UNL     1      -1.609   2.196  -0.849  1.00  0.00           H  
HETATM   50  H25 UNL     1      -3.668   1.348   0.270  1.00  0.00           H  
CONECT    1    2   26   27   28
CONECT    2    3    4    4
CONECT    3   29   30   31
CONECT    4    5   32
CONECT    5    6   33   34
CONECT    6    7
CONECT    7    8    8   25
CONECT    8    9   35
CONECT    9   10   10   36
CONECT   10   11   24
CONECT   11   12   37   38
CONECT   12   13   39   40
CONECT   13   14   14
CONECT   14   15   16
CONECT   15   41
CONECT   16   17   17   42
CONECT   17   18   43
CONECT   18   19   19   23
CONECT   19   20   44
CONECT   20   21   21   45
CONECT   21   22   46
CONECT   22   23   23   47
CONECT   23   48
CONECT   24   25   25   49
CONECT   25   50
END

HMDB0030193
     RDKit          3D
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide
 50 51  0  0  0  0  0  0  0  0999 V2000
   -8.6813   -1.9991    1.8837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5864   -1.1438    1.3180 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9060   -0.2168    0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3574   -1.1913    1.7788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3067   -0.3325    1.1944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2975   -1.1699    0.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1523   -0.6828    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2186   -1.5758   -0.4034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0611   -1.1072   -1.0324 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    0.2396   -1.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4145    0.7544   -1.8743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5255    0.9791   -0.8421 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6517    1.4711   -1.6018 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9009    1.2201   -1.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9929    0.4847   -0.0967 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9775    1.7359   -1.9965 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2304    1.5444   -1.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8721    0.7506   -0.8494 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4794   -0.4161   -0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1460   -1.0475    0.7512 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2598   -0.4870    1.2877 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7076    0.7057    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0403    1.3119   -0.2698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7644    1.1279   -0.7319 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9156    0.6659   -0.1065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6699   -1.6693    1.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5528   -1.9314    3.0025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5131   -3.0220    1.5137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6430    0.8447    0.4803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3154   -0.4355   -0.7118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9851   -0.2681   -0.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1055   -1.8567    2.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9200    0.4199    1.9101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6991    0.2509    0.3267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3976   -2.6471   -0.2737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3485   -1.8110   -1.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2370    1.7111   -2.3861 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612    0.0041   -2.6140 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1775    1.7252   -0.1015 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6848   -0.0213   -0.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5659   -0.3558    0.1890 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7352    2.4105   -2.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9312    2.0840   -2.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6613   -0.9870   -0.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7765   -1.9812    1.1430 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7528   -0.9983    2.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5990    1.1236    1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4114    2.2453   -0.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6088    2.1964   -0.8489 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6681    1.3477    0.2704 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 10 24  1  0
 24 25  2  0
 25  7  1  0
 23 18  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  3 29  1  0
  3 30  1  0
  3 31  1  0
  4 32  1  0
  5 33  1  0
  5 34  1  0
  8 35  1  0
  9 36  1  0
 11 37  1  0
 11 38  1  0
 12 39  1  0
 12 40  1  0
 15 41  1  0
 16 42  1  0
 17 43  1  0
 19 44  1  0
 20 45  1  0
 21 46  1  0
 22 47  1  0
 23 48  1  0
 24 49  1  0
 25 50  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-Cinnamoyl-p-prenyloxyphenethylamine	HMDB
N-[2-[4-[(3-Methyl-2-butenyl)oxy]phenyl]ethyl]-3-phenyl-2-propenamide	HMDB
(2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylprop-2-enimidate	HMDB

Chemical Formula

C₂₂H₂₅NO₂

Average Molecular Weight

335.4394

Monoisotopic Molecular Weight

335.188529049

IUPAC Name

(Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

Traditional Name

(Z,2Z)-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)-3-phenylpropa-2-enimidic acid

CAS Registry Number

87596-51-8

SMILES

CC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C22H25NO2/c1-18(2)15-17-25-21-11-8-20(9-12-21)14-16-23-22(24)13-10-19-6-4-3-5-7-19/h3-13,15H,14,16-17H2,1-2H3,(H,23,24)/b13-10-

InChI Key

GDBYZGRXGDJMHH-RAXLEYEMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Styrene
Alkyl aryl ether
Monocyclic benzene moiety
Carboximidic acid
Carboximidic acid derivative
Ether
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Cell membrane (HMDB: HMDB0030193)

Cellular substructure

Membrane (HMDB: HMDB0030193)

Route of exposure

Enteral

Ingestion (HMDB: HMDB0030193)

Source

Endogenous

Endogenous (HMDB: HMDB0030193)

Plant

Plant (HMDB: HMDB0030193)

Exogenous

Food

Food (HMDB: HMDB0030193)

Fruit

Fruits (FooDB: FOOD00871)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	125 - 126 °C	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
Water Solubility	0.00036 g/L	ALOGPS
logP	5.35	ALOGPS
logP	5.59	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	7.85	ChemAxon
pKa (Strongest Basic)	5.26	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	41.82 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	105.25 m³·mol⁻¹	ChemAxon
Polarizability	39.88 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	185.444	30932474
DeepCCS	[M-H]-	183.001	30932474
DeepCCS	[M-2H]-	217.141	30932474
DeepCCS	[M+Na]+	192.724	30932474
AllCCS	[M+H]+	184.7	32859911
AllCCS	[M+H-H2O]+	181.7	32859911
AllCCS	[M+NH4]+	187.5	32859911
AllCCS	[M+Na]+	188.3	32859911
AllCCS	[M-H]-	188.1	32859911
AllCCS	[M+Na-2H]-	187.7	32859911
AllCCS	[M+HCOO]-	187.4	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide	CC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1	4328.6	Standard polar	33892256
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide	CC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1	2867.9	Standard non polar	33892256
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide	CC(C)=CCOC1=CC=C(CC\N=C(/O)\C=C/C2=CC=CC=C2)C=C1	2890.0	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide,1TMS,isomer #1	CC(C)=CCOC1=CC=C(CC/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C)C=C1	2946.0	Semi standard non polar	33892256
N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide,1TBDMS,isomer #1	CC(C)=CCOC1=CC=C(CC/N=C(/C=C\C2=CC=CC=C2)O[Si](C)(C)C(C)(C)C)C=C1	3166.7	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 - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide GC-MS (Non-derivatized) - 70eV, Positive	splash10-067i-3940000000-7c991b9e6a5fcea724e3	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide GC-MS (1 TMS) - 70eV, Positive	splash10-05fu-5419000000-dcd22608fc5c6891ead2	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 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 - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 10V, Positive-QTOF	splash10-0udr-2394000000-c0831c5cf9813711f265	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 20V, Positive-QTOF	splash10-0uy0-6940000000-1857520b5bbfc10f5220	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 40V, Positive-QTOF	splash10-014i-6900000000-c538cf4d3bd632df340f	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 10V, Negative-QTOF	splash10-001i-0349000000-ccbf9c2aecdc23f61f16	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 20V, Negative-QTOF	splash10-067j-2972000000-57170fb288e76d31407b	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 40V, Negative-QTOF	splash10-001m-3900000000-714ae7eb326291c244cc	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 10V, Positive-QTOF	splash10-000i-0249000000-d31e7607224914dbe69c	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 20V, Positive-QTOF	splash10-0gc9-4953000000-e7435881832db68266cb	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 40V, Positive-QTOF	splash10-0udi-2900000000-0fe9691b4d8c27f6bba1	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 10V, Negative-QTOF	splash10-014i-0092000000-90e9c31cb155a18f3f89	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 20V, Negative-QTOF	splash10-0f89-5988000000-8b270f2bfef6a97e4939	2021-09-22	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide 40V, Negative-QTOF	splash10-0ikd-3920000000-7c26e1fa4a91db9b4bb1	2021-09-22	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB002011

KNApSAcK ID

C00053992

Chemspider ID

30776817

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750978

PDB ID

Not Available

ChEBI ID

174525

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

(). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .

Showing metabocard for N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide (HMDB0030193)

MOL for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

3D MOL for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

3D SDF for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

3D-SDF for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

PDB for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

3D PDB for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

SMILES for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

INCHI for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

Structure for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

3D Structure for HMDB0030193 (N-2-[4-(3,3-Dimethylallyloxy)phenyl]ethylcinnamide)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra