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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 01:13:20 UTC

Update Date

2021-09-26 22:58:07 UTC

HMDB ID

HMDB0248050

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-

Description

2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enimidic acid belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated. Based on a literature review very few articles have been published on 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enimidic acid. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-n-(4-phenylbutyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 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

  Mrv1533004241522502D          

 25 26  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   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   -2.0625    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
    4.2868   -0.8250    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
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END

HMDB0248050
     RDKit          3D
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.0791   -2.3134    4.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.6773    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.8541    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.8689    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -0.2161    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    1.1655    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    1.7816   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0738   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    1.7124   -2.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -0.3021   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -1.0350   -2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -0.9449   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -0.2745    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.3924    2.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.3758    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.9410    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    0.1019   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -0.7708    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -1.5414    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.6176   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.1939    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.6831    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    1.1239   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    0.6908   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.1781   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.5187    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    1.7698    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    2.8619   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    2.7232   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.0400   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -2.0470   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.4388   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.6475    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    1.7265   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8208   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.5291   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.5515    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.2561    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.1827   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -2.2315    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -0.5043    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    1.0259    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031    1.8151   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.0539   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.4919   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  5  1  0
 25 20  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

  Mrv1533004241522502D          

 25 26  0  0  0  0            999 V2000
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.8250    0.0000 C   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   -2.0625    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
    4.2868   -0.8250    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
    5.7158   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 18 23  1  0  0  0  0
 14 24  1  0  0  0  0
 24 25  3  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248050

> <DATABASE_NAME>
hmdb

> <SMILES>
OC1=C(O)C=C(C=C(C#N)C(=O)NCCCCC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)

> <INCHI_KEY>
GWCNJMUSWLTSCW-UHFFFAOYSA-N

> <FORMULA>
C20H20N2O3

> <MOLECULAR_WEIGHT>
336.391

> <EXACT_MASS>
336.147392512

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
37.04953837701496

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.6598193426666668

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.992579206271929

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.43036905180895

> <JCHEM_PKA_STRONGEST_BASIC>
-1.231889400895977

> <JCHEM_POLAR_SURFACE_AREA>
93.35

> <JCHEM_REFRACTIVITY>
97.36380000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248050
     RDKit          3D
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.0791   -2.3134    4.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.6773    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.8541    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.8689    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -0.2161    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    1.1655    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    1.7816   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0738   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    1.7124   -2.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -0.3021   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -1.0350   -2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -0.9449   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -0.2745    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.3924    2.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.3758    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.9410    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    0.1019   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -0.7708    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -1.5414    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.6176   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.1939    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.6831    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    1.1239   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    0.6908   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.1781   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.5187    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    1.7698    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    2.8619   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    2.7232   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.0400   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -2.0470   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.4388   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.6475    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    1.7265   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8208   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.5291   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.5515    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.2561    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.1827   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -2.2315    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -0.5043    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    1.0259    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031    1.8151   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.0539   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.4919   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  5  1  0
 25 20  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.668  -3.850   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.002  -1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      13.337  -1.540   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      14.670  -2.310   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      14.670  -3.850   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.338  -3.850   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      18.672  -4.620   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      18.672  -6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      17.338  -6.930   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.004  -6.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0      17.338  -8.470   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0      20.005  -6.930   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      16.004   0.000   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1                                                       
CONECT    7    4    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   24                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19                                                            
CONECT   23   18                                                            
CONECT   24   14   25                                                       
CONECT   25   24                                                            
MASTER        0    0    0    0    0    0    0    0   25    0   52    0
END

COMPND    HMDB0248050
HETATM    1  N1  UNL     1       2.079  -2.313   4.421  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.197  -1.677   3.470  1.00  0.00           C  
HETATM    3  C2  UNL     1       2.378  -0.854   2.226  1.00  0.00           C  
HETATM    4  C3  UNL     1       3.553  -0.869   1.692  1.00  0.00           C  
HETATM    5  C4  UNL     1       4.087  -0.216   0.543  1.00  0.00           C  
HETATM    6  C5  UNL     1       4.120   1.165   0.477  1.00  0.00           C  
HETATM    7  C6  UNL     1       4.634   1.782  -0.631  1.00  0.00           C  
HETATM    8  C7  UNL     1       5.128   1.074  -1.704  1.00  0.00           C  
HETATM    9  O1  UNL     1       5.653   1.712  -2.836  1.00  0.00           O  
HETATM   10  C8  UNL     1       5.081  -0.302  -1.608  1.00  0.00           C  
HETATM   11  O2  UNL     1       5.578  -1.035  -2.686  1.00  0.00           O  
HETATM   12  C9  UNL     1       4.571  -0.945  -0.507  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.138  -0.275   1.768  1.00  0.00           C  
HETATM   14  O3  UNL     1       0.164  -0.392   2.615  1.00  0.00           O  
HETATM   15  N2  UNL     1       0.898   0.376   0.534  1.00  0.00           N  
HETATM   16  C11 UNL     1      -0.305   0.941   0.039  1.00  0.00           C  
HETATM   17  C12 UNL     1      -1.452   0.102  -0.356  1.00  0.00           C  
HETATM   18  C13 UNL     1      -2.015  -0.771   0.670  1.00  0.00           C  
HETATM   19  C14 UNL     1      -3.251  -1.541   0.172  1.00  0.00           C  
HETATM   20  C15 UNL     1      -4.320  -0.618  -0.245  1.00  0.00           C  
HETATM   21  C16 UNL     1      -5.259  -0.194   0.664  1.00  0.00           C  
HETATM   22  C17 UNL     1      -6.252   0.683   0.215  1.00  0.00           C  
HETATM   23  C18 UNL     1      -6.312   1.124  -1.091  1.00  0.00           C  
HETATM   24  C19 UNL     1      -5.364   0.691  -1.991  1.00  0.00           C  
HETATM   25  C20 UNL     1      -4.380  -0.178  -1.547  1.00  0.00           C  
HETATM   26  H1  UNL     1       4.299  -1.519   2.233  1.00  0.00           H  
HETATM   27  H2  UNL     1       3.733   1.770   1.316  1.00  0.00           H  
HETATM   28  H3  UNL     1       4.663   2.862  -0.689  1.00  0.00           H  
HETATM   29  H4  UNL     1       5.653   2.723  -2.832  1.00  0.00           H  
HETATM   30  H5  UNL     1       5.560  -2.040  -2.652  1.00  0.00           H  
HETATM   31  H6  UNL     1       4.568  -2.047  -0.505  1.00  0.00           H  
HETATM   32  H7  UNL     1       1.711   0.439  -0.179  1.00  0.00           H  
HETATM   33  H8  UNL     1      -0.654   1.648   0.891  1.00  0.00           H  
HETATM   34  H9  UNL     1      -0.082   1.726  -0.774  1.00  0.00           H  
HETATM   35  H10 UNL     1      -2.219   0.821  -0.786  1.00  0.00           H  
HETATM   36  H11 UNL     1      -1.124  -0.529  -1.245  1.00  0.00           H  
HETATM   37  H12 UNL     1      -1.236  -1.551   0.921  1.00  0.00           H  
HETATM   38  H13 UNL     1      -2.289  -0.256   1.588  1.00  0.00           H  
HETATM   39  H14 UNL     1      -2.876  -2.183  -0.657  1.00  0.00           H  
HETATM   40  H15 UNL     1      -3.599  -2.232   0.968  1.00  0.00           H  
HETATM   41  H16 UNL     1      -5.266  -0.504   1.703  1.00  0.00           H  
HETATM   42  H17 UNL     1      -6.997   1.026   0.915  1.00  0.00           H  
HETATM   43  H18 UNL     1      -7.103   1.815  -1.424  1.00  0.00           H  
HETATM   44  H19 UNL     1      -5.438   1.054  -3.006  1.00  0.00           H  
HETATM   45  H20 UNL     1      -3.654  -0.492  -2.295  1.00  0.00           H  
CONECT    1    2    2    2
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   26
CONECT    5    6    6   12
CONECT    6    7   27
CONECT    7    8    8   28
CONECT    8    9   10
CONECT    9   29
CONECT   10   11   12   12
CONECT   11   30
CONECT   12   31
CONECT   13   14   14   15
CONECT   15   16   32
CONECT   16   17   33   34
CONECT   17   18   35   36
CONECT   18   19   37   38
CONECT   19   20   39   40
CONECT   20   21   21   25
CONECT   21   22   41
CONECT   22   23   23   42
CONECT   23   24   43
CONECT   24   25   25   44
CONECT   25   45
END

HMDB0248050
     RDKit          3D
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-
 45 46  0  0  0  0  0  0  0  0999 V2000
    2.0791   -2.3134    4.4213 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -1.6773    3.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3784   -0.8541    2.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5532   -0.8689    1.6923 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0866   -0.2161    0.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1202    1.1655    0.4769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6338    1.7816   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1282    1.0738   -1.7036 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6529    1.7124   -2.8355 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0811   -0.3021   -1.6079 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5781   -1.0350   -2.6858 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5709   -0.9449   -0.5072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1383   -0.2745    1.7684 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1639   -0.3924    2.6154 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8977    0.3758    0.5335 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3047    0.9410    0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4523    0.1019   -0.3561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0150   -0.7708    0.6702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2514   -1.5414    0.1718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3203   -0.6176   -0.2453 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2588   -0.1939    0.6637 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2523    0.6831    0.2149 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3117    1.1239   -1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3645    0.6908   -1.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3797   -0.1781   -1.5471 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2992   -1.5187    2.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333    1.7698    1.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    2.8619   -0.6891 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6533    2.7232   -2.8319 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5604   -2.0400   -2.6516 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5676   -2.0470   -0.5049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7115    0.4388   -0.1792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6537    1.6475    0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0815    1.7265   -0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2193    0.8208   -0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1243   -0.5291   -1.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2356   -1.5515    0.9209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.2561    1.5877 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8762   -2.1827   -0.6570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5991   -2.2315    0.9684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2657   -0.5043    1.7030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9973    1.0259    0.9149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1031    1.8151   -1.4244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4380    1.0539   -3.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.4919   -2.2947 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  3  0
  2  3  1  0
  3  4  2  3
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  1  0
 10 12  2  0
  3 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 24 25  2  0
 12  5  1  0
 25 20  1  0
  4 26  1  0
  6 27  1  0
  7 28  1  0
  9 29  1  0
 11 30  1  0
 12 31  1  0
 15 32  1  0
 16 33  1  0
 16 34  1  0
 17 35  1  0
 17 36  1  0
 18 37  1  0
 18 38  1  0
 19 39  1  0
 19 40  1  0
 21 41  1  0
 22 42  1  0
 23 43  1  0
 24 44  1  0
 25 45  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enimidate	Generator

Chemical Formula

C₂₀H₂₀N₂O₃

Average Molecular Weight

336.391

Monoisotopic Molecular Weight

336.147392512

IUPAC Name

2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

Traditional Name

2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)prop-2-enamide

CAS Registry Number

Not Available

SMILES

OC1=C(O)C=C(C=C(C#N)C(=O)NCCCCC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C20H20N2O3/c21-14-17(12-16-9-10-18(23)19(24)13-16)20(25)22-11-5-4-8-15-6-2-1-3-7-15/h1-3,6-7,9-10,12-13,23-24H,4-5,8,11H2,(H,22,25)

InChI Key

GWCNJMUSWLTSCW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydroxycinnamic acids and derivatives. Hydroxycinnamic acids and derivatives are compounds containing an cinnamic acid (or a derivative thereof) where the benzene ring is hydroxylated.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Cinnamic acids and derivatives

Sub Class

Hydroxycinnamic acids and derivatives

Direct Parent

Hydroxycinnamic acids and derivatives

Alternative Parents

Substituents

Cinnamic acid amide
Hydroxycinnamic acid or derivatives
Phenylbutylamine
Catechol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Carbonitrile
Nitrile
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Carbonyl group
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)

Source

Exogenous

Exogenous (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	3.36	ALOGPS
logP	3.66	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.43	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	93.35 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	97.36 m³·mol⁻¹	ChemAxon
Polarizability	37.05 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]+	185.562	30932474
DeepCCS	[M-H]-	183.204	30932474
DeepCCS	[M-2H]-	217.397	30932474
DeepCCS	[M+Na]+	192.691	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-	OC1=C(O)C=C(C=C(C#N)C(=O)NCCCCC2=CC=CC=C2)C=C1	4264.9	Standard polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-	OC1=C(O)C=C(C=C(C#N)C(=O)NCCCCC2=CC=CC=C2)C=C1	2496.3	Standard non polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-	OC1=C(O)C=C(C=C(C#N)C(=O)NCCCCC2=CC=CC=C2)C=C1	3300.7	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=C(C#N)C(=O)N(CCCCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3269.7	Semi standard non polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=C(C#N)C(=O)N(CCCCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	2614.7	Standard non polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-,3TMS,isomer #1	C[Si](C)(C)OC1=CC=C(C=C(C#N)C(=O)N(CCCCC2=CC=CC=C2)[Si](C)(C)C)C=C1O[Si](C)(C)C	3680.9	Standard polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=C(C#N)C(=O)N(CCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3913.8	Semi standard non polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=C(C#N)C(=O)N(CCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3224.1	Standard non polar	33892256
2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OC1=CC=C(C=C(C#N)C(=O)N(CCCCC2=CC=CC=C2)[Si](C)(C)C(C)(C)C)C=C1O[Si](C)(C)C(C)(C)C	3903.5	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-00ko-4960000000-9251f610c56c4e1d6439	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TMS_2_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TBDMS_2_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TBDMS_2_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- GC-MS (TBDMS_2_3) - 70eV, Positive	Not Available	2021-11-03	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 - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 10V, Positive-QTOF	splash10-000i-0109000000-67aaf5453778f610108e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 20V, Positive-QTOF	splash10-00kr-2945000000-9cb0a2323802ba8ac70c	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 40V, Positive-QTOF	splash10-0006-6900000000-07e7a4d82fd95f2709ff	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 10V, Negative-QTOF	splash10-000i-0009000000-5aad4e4b5db78dbb7536	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 20V, Negative-QTOF	splash10-01w0-0926000000-89020cf6658e28fbecd5	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- 40V, Negative-QTOF	splash10-01q9-2900000000-6eb63a846d17a5c6ea2a	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

1975

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

2059

PDB ID

Not Available

ChEBI ID

92254

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 ]

Showing metabocard for 2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)- (HMDB0248050)

MOL for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

3D MOL for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

3D SDF for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

3D-SDF for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

PDB for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

3D PDB for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

SMILES for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

INCHI for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

Structure for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

3D Structure for HMDB0248050 (2-Propenamide, 2-cyano-3-(3,4-dihydroxyphenyl)-N-(4-phenylbutyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra