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Showing metabocard for N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide (HMDB0041439)

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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 03:07:38 UTC
Update Date2022-03-07 02:57:01 UTC
HMDB IDHMDB0041439
Secondary Accession Numbers
  • HMDB41439
Metabolite Identification
Common NameN-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
DescriptionN-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety. N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide has been detected, but not quantified in, fruits. This could make N-methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide.
Structure
Data?1563863664
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)


  Mrv0541 05061312402D          

 21 23  0  0  0  0            999 V2000
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
Download

3D MOL for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)

HMDB0041439
     RDKit          3D
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.6456   -2.2191    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.2227    0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.5338    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -0.7136    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.0156   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -0.2917   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609    0.3434   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.3149   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    1.6272   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    0.9808   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.9366    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.0407   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.6636    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -2.2460   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.3412    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.0399    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    0.0191   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    1.2348   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    2.4058   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    2.3682    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.1526    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.2407    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.9479    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -3.2292    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    0.2421   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.4760    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -1.0554    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    0.0929   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    1.8228   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    2.3785   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.2590   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.4255    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -1.8374    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -0.8716   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.2588   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    3.3515   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.3125    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1520    1.8432 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  0
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  2 11  1  0
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 10  5  1  0
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  1 22  1  0
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  3 25  1  0
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  6 27  1  0
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 13 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END
Download

3D SDF for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)


  Mrv0541 05061312402D          

 21 23  0  0  0  0            999 V2000
    1.1270    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    6.9020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    6.4895    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1118    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    5.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    4.4270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    4.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    5.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6829    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5559    2.7770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.1895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    3.1895    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  7  2  0  0  0  0
 13 12  2  0  0  0  0
 14  8  2  0  0  0  0
 14  9  1  0  0  0  0
 14 12  1  0  0  0  0
 15 10  2  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17 16  1  0  0  0  0
 18 17  1  0  0  0  0
 19  1  1  0  0  0  0
 19 13  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 16  1  0  0  0  0
 21 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0041439

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H17NO2/c1-19(13-12-14-8-4-2-5-9-14)18(20)17-16(21-17)15-10-6-3-7-11-15/h2-13,16-17H,1H3/b13-12+

> <INCHI_KEY>
SZEAIHVOVOPANP-OUKQBFOZSA-N

> <FORMULA>
C18H17NO2

> <MOLECULAR_WEIGHT>
279.3331

> <EXACT_MASS>
279.125928793

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
29.913356281800034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide

> <ALOGPS_LOGP>
2.96

> <JCHEM_LOGP>
3.175427160000001

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.312562194010702

> <JCHEM_PKA_STRONGEST_BASIC>
-4.30357014315592

> <JCHEM_POLAR_SURFACE_AREA>
32.84

> <JCHEM_REFRACTIVITY>
82.23250000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)

HMDB0041439
     RDKit          3D
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide
 38 40  0  0  0  0  0  0  0  0999 V2000
   -0.6456   -2.2191    1.6445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3694   -1.2227    0.6520 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4293   -0.5338    0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7102   -0.7136    0.2056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7819    0.0156   -0.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1019   -0.2917   -0.1549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1609    0.3434   -0.7469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9649    1.3149   -1.6876 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6657    1.6272   -2.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5772    0.9808   -1.4117 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9965   -0.9366    0.3225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2100   -0.0407   -0.5495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0777   -1.6636    0.9800 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9612   -2.2460   -0.0953 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4731   -1.3412    0.8492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9767   -0.0399    0.3551 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7847    0.0191   -0.7607 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2703    1.2348   -1.2433 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9607    2.4058   -0.6254 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1526    2.3682    0.4941 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6699    1.1526    0.9726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6449   -2.2407    2.0627 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0254   -1.9479    2.5236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2797   -3.2292    1.3513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1781    0.2421   -0.7462 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0129   -1.4760    0.9411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3299   -1.0554    0.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1754    0.0929   -0.4856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8041    1.8228   -2.1612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4189    2.3785   -2.7433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5641    1.2590   -1.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7865   -2.4255    1.7061 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1857   -1.8374    1.5440 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0655   -0.8716   -1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9018    1.2588   -2.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3507    3.3515   -1.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9214    3.3125    0.9667 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0447    1.1520    1.8432 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  0
  8  9  1  0
  9 10  2  0
  2 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 10  5  1  0
 15 13  1  0
 21 16  1  0
  1 22  1  0
  1 23  1  0
  1 24  1  0
  3 25  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 10 31  1  0
 13 32  1  0
 15 33  1  0
 17 34  1  0
 18 35  1  0
 19 36  1  0
 20 37  1  0
 21 38  1  0
M  END
Download

PDB for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)

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       2.104   5.184   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.771  12.884   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.542   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.437  12.114   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.105  12.114   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       9.542   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.208  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.437  10.574   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.105  10.574   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.208   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.875   0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.771   8.264   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       3.437   7.494   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.771   9.804   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       6.875   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.541   2.310   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.771   3.644   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.771   5.184   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       3.437   5.954   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       6.105   5.954   0.000  0.00  0.00           O+0
HETATM   21  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
CONECT    1   19                                                            
CONECT    2    4    5                                                       
CONECT    3    6    7                                                       
CONECT    4    2    8                                                       
CONECT    5    2    9                                                       
CONECT    6    3   10                                                       
CONECT    7    3   11                                                       
CONECT    8    4   14                                                       
CONECT    9    5   14                                                       
CONECT   10    6   15                                                       
CONECT   11    7   15                                                       
CONECT   12   13   14                                                       
CONECT   13   12   19                                                       
CONECT   14    8    9   12                                                  
CONECT   15   10   11   16                                                  
CONECT   16   15   17   21                                                  
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19    1   13   18                                                  
CONECT   20   18                                                            
CONECT   21   16   17                                                       
MASTER        0    0    0    0    0    0    0    0   21    0   46    0
END
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3D PDB for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)

COMPND    HMDB0041439
HETATM    1  C1  UNL     1      -0.646  -2.219   1.645  1.00  0.00           C  
HETATM    2  N1  UNL     1      -0.369  -1.223   0.652  1.00  0.00           N  
HETATM    3  C2  UNL     1      -1.429  -0.534   0.007  1.00  0.00           C  
HETATM    4  C3  UNL     1      -2.710  -0.714   0.206  1.00  0.00           C  
HETATM    5  C4  UNL     1      -3.782   0.016  -0.477  1.00  0.00           C  
HETATM    6  C5  UNL     1      -5.102  -0.292  -0.155  1.00  0.00           C  
HETATM    7  C6  UNL     1      -6.161   0.343  -0.747  1.00  0.00           C  
HETATM    8  C7  UNL     1      -5.965   1.315  -1.688  1.00  0.00           C  
HETATM    9  C8  UNL     1      -4.666   1.627  -2.014  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.577   0.981  -1.412  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.997  -0.937   0.323  1.00  0.00           C  
HETATM   12  O1  UNL     1       1.210  -0.041  -0.550  1.00  0.00           O  
HETATM   13  C11 UNL     1       2.078  -1.664   0.980  1.00  0.00           C  
HETATM   14  O2  UNL     1       2.961  -2.246  -0.095  1.00  0.00           O  
HETATM   15  C12 UNL     1       3.473  -1.341   0.849  1.00  0.00           C  
HETATM   16  C13 UNL     1       3.977  -0.040   0.355  1.00  0.00           C  
HETATM   17  C14 UNL     1       4.785   0.019  -0.761  1.00  0.00           C  
HETATM   18  C15 UNL     1       5.270   1.235  -1.243  1.00  0.00           C  
HETATM   19  C16 UNL     1       4.961   2.406  -0.625  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.153   2.368   0.494  1.00  0.00           C  
HETATM   21  C18 UNL     1       3.670   1.153   0.973  1.00  0.00           C  
HETATM   22  H1  UNL     1      -1.645  -2.241   2.063  1.00  0.00           H  
HETATM   23  H2  UNL     1       0.025  -1.948   2.524  1.00  0.00           H  
HETATM   24  H3  UNL     1      -0.280  -3.229   1.351  1.00  0.00           H  
HETATM   25  H4  UNL     1      -1.178   0.242  -0.746  1.00  0.00           H  
HETATM   26  H5  UNL     1      -3.013  -1.476   0.941  1.00  0.00           H  
HETATM   27  H6  UNL     1      -5.330  -1.055   0.586  1.00  0.00           H  
HETATM   28  H7  UNL     1      -7.175   0.093  -0.486  1.00  0.00           H  
HETATM   29  H8  UNL     1      -6.804   1.823  -2.161  1.00  0.00           H  
HETATM   30  H9  UNL     1      -4.419   2.379  -2.743  1.00  0.00           H  
HETATM   31  H10 UNL     1      -2.564   1.259  -1.700  1.00  0.00           H  
HETATM   32  H11 UNL     1       1.786  -2.426   1.706  1.00  0.00           H  
HETATM   33  H12 UNL     1       4.186  -1.837   1.544  1.00  0.00           H  
HETATM   34  H13 UNL     1       5.065  -0.872  -1.294  1.00  0.00           H  
HETATM   35  H14 UNL     1       5.902   1.259  -2.119  1.00  0.00           H  
HETATM   36  H15 UNL     1       5.351   3.351  -1.018  1.00  0.00           H  
HETATM   37  H16 UNL     1       3.921   3.312   0.967  1.00  0.00           H  
HETATM   38  H17 UNL     1       3.045   1.152   1.843  1.00  0.00           H  
CONECT    1    2   22   23   24
CONECT    2    3   11
CONECT    3    4    4   25
CONECT    4    5   26
CONECT    5    6    6   10
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   31
CONECT   11   12   12   13
CONECT   13   14   15   32
CONECT   14   15
CONECT   15   16   33
CONECT   16   17   17   21
CONECT   17   18   34
CONECT   18   19   19   35
CONECT   19   20   36
CONECT   20   21   21   37
CONECT   21   38
END
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SMILES for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)

CN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C1
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INCHI for HMDB0041439 (N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide)

InChI=1S/C18H17NO2/c1-19(13-12-14-8-4-2-5-9-14)18(20)17-16(21-17)15-10-6-3-7-11-15/h2-13,16-17H,1H3/b13-12+
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View in JSmolView Stereo Labels
Synonyms
ValueSource
SB 204900HMDB
Chemical FormulaC18H17NO2
Average Molecular Weight279.3331
Monoisotopic Molecular Weight279.125928793
IUPAC NameN-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide
Traditional NameN-methyl-3-phenyl-N-[(E)-2-phenylethenyl]oxirane-2-carboxamide
CAS Registry Number173220-67-2
SMILES
CN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C1
InChI Identifier
InChI=1S/C18H17NO2/c1-19(13-12-14-8-4-2-5-9-14)18(20)17-16(21-17)15-10-6-3-7-11-15/h2-13,16-17H,1H3/b13-12+
InChI KeySZEAIHVOVOPANP-OUKQBFOZSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as styrenes. These are organic compounds containing an ethenylbenzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassStyrenes
Direct ParentStyrenes
Alternative Parents
Substituents
  • Styrene
  • Oxirane carboxylic acid or derivatives
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Dialkyl ether
  • Oxirane
  • Ether
  • Organoheterocyclic compound
  • Oxacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Carbonyl group
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological locationRoute of exposureSource
ProcessNot Available
Role
Biological role
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point59 - 60 °CNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.082 g/LALOGPS
logP2.96ALOGPS
logP3.18ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)13.31ChemAxon
pKa (Strongest Basic)-4.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.84 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity82.23 m³·mol⁻¹ChemAxon
Polarizability29.91 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+166.64931661259
DarkChem[M-H]-166.51631661259
DeepCCS[M+H]+164.69430932474
DeepCCS[M-H]-162.33730932474
DeepCCS[M-2H]-195.22330932474
DeepCCS[M+Na]+170.78830932474
AllCCS[M+H]+169.732859911
AllCCS[M+H-H2O]+166.032859911
AllCCS[M+NH4]+173.032859911
AllCCS[M+Na]+174.032859911
AllCCS[M-H]-172.132859911
AllCCS[M+Na-2H]-171.732859911
AllCCS[M+HCOO]-171.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamideCN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C13434.3Standard polar33892256
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamideCN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C12469.7Standard non polar33892256
N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamideCN(\C=C\C1=CC=CC=C1)C(=O)C1OC1C1=CC=CC=C12532.3Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-07cs-2900000000-697cad4b8454ce91d47c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 10V, Positive-QTOFsplash10-001i-0490000000-eae8858600eafc9c05122017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 20V, Positive-QTOFsplash10-0f89-0910000000-4e84fd7e5fae0d50be712017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 40V, Positive-QTOFsplash10-0udi-3900000000-5b2dc8ab741fad192a192017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 10V, Negative-QTOFsplash10-00b9-0980000000-4fc8d5f91b2b89d0a0322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 20V, Negative-QTOFsplash10-00si-1910000000-00da744611f4d74d8ad22017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 40V, Negative-QTOFsplash10-016r-5900000000-522cde8becbc1082ca002017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 10V, Positive-QTOFsplash10-001i-1790000000-4ad3db116c88bbed3ed12021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 20V, Positive-QTOFsplash10-0f7o-5910000000-f8d9feb7ef50a67328992021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 40V, Positive-QTOFsplash10-0006-9710000000-24f14c7916bf8a0361812021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 10V, Negative-QTOFsplash10-01t9-0980000000-b3978eb29eeb0f1b06782021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 20V, Negative-QTOFsplash10-00mo-7920000000-6fc04bf25a6c8fd17ebe2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-Methyl-N-(2-phenylethenyl)-3-phenyl-2-oxiranecarboxamide 40V, Negative-QTOFsplash10-00kf-7900000000-19a88daa4703a39031312021-09-22Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB021390
KNApSAcK IDC00057146
Chemspider ID35015190
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131753145
PDB IDNot Available
ChEBI ID173990
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .