Jump To Section:

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

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 02:07:49 UTC

Update Date

2021-09-26 22:59:06 UTC

HMDB ID

HMDB0248687

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-

Description

Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine. Based on a literature review very few articles have been published on Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-. This compound has been identified in human blood as reported by (PMID: 31557052 ). Benzamide, n-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 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


  Mrv1652309112104082D          

 26 28  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  4  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END

HMDB0248687
     RDKit          3D
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.0888   -1.8135    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -1.7529    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.8289    0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.2803    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    1.1076    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.0199    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    1.1061   -1.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3973   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.7099   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.0149   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.0450   -2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.9358   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    0.6836    2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.0975    3.5565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    1.9604    2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    1.9960    3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    3.2071    4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    4.4121    3.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    4.3692    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    3.1456    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.8660    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.7653   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.8192   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -4.9789   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -5.0793    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -4.0296    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.0872   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.1119   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1192   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.3900   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -1.2186   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.7706   -3.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.3769   -4.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    1.7152   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.5806   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    2.7360   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.3088   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.0440    3.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    3.2220    4.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    5.3662    4.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    5.3089    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.2017    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -1.8735   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -3.7498   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -5.7915   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -6.0018    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -4.1186    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12  7  1  0
 20 15  1  0
 26 21  1  0
  3 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END


  Mrv1652309112104082D          

 26 28  0  0  0  0            999 V2000
    0.7145   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  0  0  0  0
 10 17  1  4  0  0  0
  9 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 21 26  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0248687

> <DATABASE_NAME>
hmdb

> <SMILES>
ClC(=C(NC(=O)C1=CC=CC=C1)C(=O)N1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O2/c22-18(16-10-4-1-5-11-16)19(21(26)24-14-8-3-9-15-24)23-20(25)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,23,25)

> <INCHI_KEY>
FGCZYICKZZNEEU-UHFFFAOYSA-N

> <FORMULA>
C21H21ClN2O2

> <MOLECULAR_WEIGHT>
368.86

> <EXACT_MASS>
368.1291556

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.9492372735173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[1-chloro-3-oxo-1-phenyl-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide

> <ALOGPS_LOGP>
4.02

> <JCHEM_LOGP>
3.2981074573333333

> <ALOGPS_LOGS>
-5.36

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.121203465763003

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6696088317377437

> <JCHEM_POLAR_SURFACE_AREA>
49.410000000000004

> <JCHEM_REFRACTIVITY>
105.2729

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.62e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[1-chloro-3-oxo-1-phenyl-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0248687
     RDKit          3D
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.0888   -1.8135    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -1.7529    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.8289    0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.2803    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    1.1076    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.0199    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    1.1061   -1.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3973   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.7099   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.0149   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.0450   -2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.9358   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    0.6836    2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.0975    3.5565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    1.9604    2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    1.9960    3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    3.2071    4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    4.4121    3.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    4.3692    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    3.1456    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.8660    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.7653   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.8192   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -4.9789   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -5.0793    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -4.0296    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.0872   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.1119   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1192   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.3900   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -1.2186   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.7706   -3.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.3769   -4.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    1.7152   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.5806   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    2.7360   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.3088   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.0440    3.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    3.2220    4.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    5.3662    4.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    5.3089    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.2017    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -1.8735   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -3.7498   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -5.7915   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -6.0018    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -4.1186    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12  7  1  0
 20 15  1  0
 26 21  1  0
  3 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       0.000  -4.620   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   17 Cl   UNK     0       4.001  -6.930   0.000  0.00  0.00          Cl+0
HETATM   18  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       0.000  -3.080   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   18                                                  
CONECT   10    9   11   17                                                  
CONECT   11   10   12   16                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   11                                                       
CONECT   17   10                                                            
CONECT   18    9   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   26                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   21                                                       
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0248687
HETATM    1  O1  UNL     1      -2.089  -1.814   2.276  1.00  0.00           O  
HETATM    2  C1  UNL     1      -1.707  -1.753   1.103  1.00  0.00           C  
HETATM    3  N1  UNL     1      -0.856  -0.829   0.528  1.00  0.00           N  
HETATM    4  C2  UNL     1      -0.178   0.280   1.022  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.649   1.108   0.106  1.00  0.00           C  
HETATM    6  O2  UNL     1       1.345   2.020   0.746  1.00  0.00           O  
HETATM    7  N2  UNL     1       0.825   1.106  -1.249  1.00  0.00           N  
HETATM    8  C4  UNL     1       0.149   0.397  -2.272  1.00  0.00           C  
HETATM    9  C5  UNL     1       1.100  -0.710  -2.716  1.00  0.00           C  
HETATM   10  C6  UNL     1       2.267  -0.015  -3.357  1.00  0.00           C  
HETATM   11  C7  UNL     1       2.898   1.045  -2.543  1.00  0.00           C  
HETATM   12  C8  UNL     1       1.964   1.936  -1.764  1.00  0.00           C  
HETATM   13  C9  UNL     1      -0.220   0.684   2.278  1.00  0.00           C  
HETATM   14 CL1  UNL     1      -1.112  -0.098   3.556  1.00  0.00          CL  
HETATM   15  C10 UNL     1       0.394   1.960   2.744  1.00  0.00           C  
HETATM   16  C11 UNL     1       1.424   1.996   3.648  1.00  0.00           C  
HETATM   17  C12 UNL     1       1.878   3.207   4.104  1.00  0.00           C  
HETATM   18  C13 UNL     1       1.337   4.412   3.688  1.00  0.00           C  
HETATM   19  C14 UNL     1       0.303   4.369   2.781  1.00  0.00           C  
HETATM   20  C15 UNL     1      -0.170   3.146   2.308  1.00  0.00           C  
HETATM   21  C16 UNL     1      -2.294  -2.866   0.274  1.00  0.00           C  
HETATM   22  C17 UNL     1      -2.422  -2.765  -1.087  1.00  0.00           C  
HETATM   23  C18 UNL     1      -2.961  -3.819  -1.838  1.00  0.00           C  
HETATM   24  C19 UNL     1      -3.373  -4.979  -1.227  1.00  0.00           C  
HETATM   25  C20 UNL     1      -3.245  -5.079   0.138  1.00  0.00           C  
HETATM   26  C21 UNL     1      -2.709  -4.030   0.875  1.00  0.00           C  
HETATM   27  H1  UNL     1      -0.656  -1.087  -0.524  1.00  0.00           H  
HETATM   28  H2  UNL     1       0.161   1.112  -3.210  1.00  0.00           H  
HETATM   29  H3  UNL     1      -0.874   0.119  -2.138  1.00  0.00           H  
HETATM   30  H4  UNL     1       0.623  -1.390  -3.417  1.00  0.00           H  
HETATM   31  H5  UNL     1       1.463  -1.219  -1.774  1.00  0.00           H  
HETATM   32  H6  UNL     1       3.044  -0.771  -3.603  1.00  0.00           H  
HETATM   33  H7  UNL     1       1.911   0.377  -4.353  1.00  0.00           H  
HETATM   34  H8  UNL     1       3.480   1.715  -3.233  1.00  0.00           H  
HETATM   35  H9  UNL     1       3.667   0.581  -1.879  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.503   2.736  -2.331  1.00  0.00           H  
HETATM   37  H11 UNL     1       2.495   2.309  -0.886  1.00  0.00           H  
HETATM   38  H12 UNL     1       1.839   1.044   3.964  1.00  0.00           H  
HETATM   39  H13 UNL     1       2.681   3.222   4.807  1.00  0.00           H  
HETATM   40  H14 UNL     1       1.718   5.366   4.069  1.00  0.00           H  
HETATM   41  H15 UNL     1      -0.113   5.309   2.462  1.00  0.00           H  
HETATM   42  H16 UNL     1      -0.978   3.202   1.605  1.00  0.00           H  
HETATM   43  H17 UNL     1      -2.117  -1.873  -1.608  1.00  0.00           H  
HETATM   44  H18 UNL     1      -3.066  -3.750  -2.910  1.00  0.00           H  
HETATM   45  H19 UNL     1      -3.792  -5.792  -1.833  1.00  0.00           H  
HETATM   46  H20 UNL     1      -3.574  -6.002   0.610  1.00  0.00           H  
HETATM   47  H21 UNL     1      -2.612  -4.119   1.947  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3   21
CONECT    3    4   27
CONECT    4    5   13   13
CONECT    5    6    6    7
CONECT    7    8   12
CONECT    8    9   28   29
CONECT    9   10   30   31
CONECT   10   11   32   33
CONECT   11   12   34   35
CONECT   12   36   37
CONECT   13   14   15
CONECT   15   16   16   20
CONECT   16   17   38
CONECT   17   18   18   39
CONECT   18   19   40
CONECT   19   20   20   41
CONECT   20   42
CONECT   21   22   22   26
CONECT   22   23   43
CONECT   23   24   24   44
CONECT   24   25   45
CONECT   25   26   26   46
CONECT   26   47
END

HMDB0248687
     RDKit          3D
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-
 47 49  0  0  0  0  0  0  0  0999 V2000
   -2.0888   -1.8135    2.2755 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7068   -1.7529    1.1028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8559   -0.8289    0.5277 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1777    0.2803    1.0224 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494    1.1076    0.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3451    2.0199    0.7458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8251    1.1061   -1.2488 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.3973   -2.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997   -0.7099   -2.7158 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2667   -0.0149   -3.3568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8985    1.0450   -2.5432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9644    1.9358   -1.7643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2197    0.6836    2.2781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1120   -0.0975    3.5565 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3941    1.9604    2.7441 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4244    1.9960    3.6478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8785    3.2071    4.1041 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3367    4.4121    3.6881 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3029    4.3692    2.7809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1699    3.1456    2.3077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2940   -2.8660    0.2745 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4224   -2.7653   -1.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9608   -3.8192   -1.8381 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3733   -4.9789   -1.2274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2445   -5.0793    0.1382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7094   -4.0296    0.8752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6555   -1.0872   -0.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1605    1.1119   -3.2099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738    0.1192   -2.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.3900   -3.4166 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4626   -1.2186   -1.7741 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0437   -0.7706   -3.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9107    0.3769   -4.3531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4802    1.7152   -3.2329 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6667    0.5806   -1.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5027    2.7360   -2.3306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4945    2.3088   -0.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8390    1.0440    3.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6808    3.2220    4.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7184    5.3662    4.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1132    5.3089    2.4618 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9776    3.2017    1.6046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1172   -1.8735   -1.6080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0664   -3.7498   -2.9104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7919   -5.7915   -1.8327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5744   -6.0018    0.6097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6123   -4.1186    1.9473 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
  4 13  2  3
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
  2 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 12  7  1  0
 20 15  1  0
 26 21  1  0
  3 27  1  0
  8 28  1  0
  8 29  1  0
  9 30  1  0
  9 31  1  0
 10 32  1  0
 10 33  1  0
 11 34  1  0
 11 35  1  0
 12 36  1  0
 12 37  1  0
 16 38  1  0
 17 39  1  0
 18 40  1  0
 19 41  1  0
 20 42  1  0
 22 43  1  0
 23 44  1  0
 24 45  1  0
 25 46  1  0
 26 47  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₁H₂₁ClN₂O₂

Average Molecular Weight

368.86

Monoisotopic Molecular Weight

368.1291556

IUPAC Name

N-[1-chloro-3-oxo-1-phenyl-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide

Traditional Name

N-[1-chloro-3-oxo-1-phenyl-3-(piperidin-1-yl)prop-1-en-2-yl]benzamide

CAS Registry Number

Not Available

SMILES

ClC(=C(NC(=O)C1=CC=CC=C1)C(=O)N1CCCCC1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C21H21ClN2O2/c22-18(16-10-4-1-5-11-16)19(21(26)24-14-8-3-9-15-24)23-20(25)17-12-6-2-7-13-17/h1-2,4-7,10-13H,3,8-9,14-15H2,(H,23,25)

InChI Key

FGCZYICKZZNEEU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hippuric acids and derivatives. Hippuric acids and derivatives are compounds containing a hippuric acid or a derivative, with a structure characterized the presence of a benzoyl group linked to the N-terminal of a glycine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Hippuric acids and derivatives

Alternative Parents

Substituents

Hippuric acid or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Cinnamic acid or derivatives
Alpha-amino acid or derivatives
N-acyl-piperidine
Benzoyl
Piperidine
Vinylogous halide
Tertiary carboxylic acid amide
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Chloroalkene
Haloalkene
Organoheterocyclic compound
Vinyl halide
Vinyl chloride
Organic oxide
Organic oxygen compound
Carbonyl group
Organohalogen compound
Organochloride
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.02	ALOGPS
logP	3.3	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	13.12	ChemAxon
pKa (Strongest Basic)	-0.67	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	49.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	105.27 m³·mol⁻¹	ChemAxon
Polarizability	38.95 Å³	ChemAxon
Number of Rings	3	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]+	184.073	30932474
DeepCCS	[M-H]-	181.715	30932474
DeepCCS	[M-2H]-	215.62	30932474
DeepCCS	[M+Na]+	190.847	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-	ClC(=C(NC(=O)C1=CC=CC=C1)C(=O)N1CCCCC1)C1=CC=CC=C1	3813.9	Standard polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-	ClC(=C(NC(=O)C1=CC=CC=C1)C(=O)N1CCCCC1)C1=CC=CC=C1	2154.1	Standard non polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-	ClC(=C(NC(=O)C1=CC=CC=C1)C(=O)N1CCCCC1)C1=CC=CC=C1	3051.9	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(C(=O)N1CCCCC1)=C(Cl)C1=CC=CC=C1	2994.5	Semi standard non polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(C(=O)N1CCCCC1)=C(Cl)C1=CC=CC=C1	2071.5	Standard non polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-,1TMS,isomer #1	C[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(C(=O)N1CCCCC1)=C(Cl)C1=CC=CC=C1	3833.4	Standard polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(C(=O)N1CCCCC1)=C(Cl)C1=CC=CC=C1	3191.3	Semi standard non polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(C(=O)N1CCCCC1)=C(Cl)C1=CC=CC=C1	2244.4	Standard non polar	33892256
Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)C(C(=O)N1CCCCC1)=C(Cl)C1=CC=CC=C1	3899.3	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-4911000000-a703389bd7b770071f66	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 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 - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 10V, Positive-QTOF	splash10-014i-0009000000-33de753cad95634dcef0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 20V, Positive-QTOF	splash10-014i-2219000000-0dff425211bdd4127dd4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 40V, Positive-QTOF	splash10-004i-9712000000-23e1757a3452f28ee970	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 10V, Negative-QTOF	splash10-014i-0029000000-242a98ea3702ddc804e2	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 20V, Negative-QTOF	splash10-0ayi-2392000000-b6d61c58741db64dda55	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- 40V, Negative-QTOF	splash10-001i-9222000000-d0b3b7abc73cb9c17564	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

60488557

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

451541

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

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

Showing metabocard for Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)- (HMDB0248687)

MOL for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

3D MOL for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

3D SDF for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

3D-SDF for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

PDB for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

3D PDB for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

SMILES for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

INCHI for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

Structure for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

3D Structure for HMDB0248687 (Benzamide, N-(2-chloro-2-phenyl-1-(1-piperidinylcarbonyl)ethenyl)-)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra