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Showing metabocard for n-Propylbenzamide (HMDB0061786)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2014-10-08 15:54:30 UTC
Update Date2022-03-07 03:17:46 UTC
HMDB IDHMDB0061786
Secondary Accession Numbers
  • HMDB61786
Metabolite Identification
Common Namen-Propylbenzamide
Descriptionn-Propylbenzamide belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. n-Propylbenzamide is a very strong basic compound (based on its pKa).
Structure
Data?1563866231
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0061786 (n-Propylbenzamide)


  Mrv0541 10081412302D          

 12 12  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  4  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
Download

3D MOL for HMDB0061786 (n-Propylbenzamide)

HMDB0061786
     RDKit          3D
n-Propylbenzamide
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.4475   -0.0851    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.1392   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -0.1770    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -0.2302   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.1884    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    0.6767    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    0.1346    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -0.3481   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -0.3747   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.0692   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.5484    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    0.5725    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.3572    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    0.9527    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -0.7528   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.9632   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.8207   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -1.0420    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    0.7873    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.0117    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -0.7020   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.7486   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    0.0554   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    0.8953    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    0.9564    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

3D SDF for HMDB0061786 (n-Propylbenzamide)


  Mrv0541 10081412302D          

 12 12  0  0  0  0            999 V2000
    2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    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
   -0.0000    0.0000    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
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    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
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 N   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
  2  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
  8  2  1  0  0  0  0
  9  6  2  0  0  0  0
  9  7  1  0  0  0  0
 10  9  1  0  0  0  0
 11  8  1  4  0  0  0
 11 10  2  0  0  0  0
 12 10  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0061786

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCN=C(O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)

> <INCHI_KEY>
DYZWXBMTHNHXML-UHFFFAOYSA-N

> <FORMULA>
C10H13NO

> <MOLECULAR_WEIGHT>
163.2163

> <EXACT_MASS>
163.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
18.894272116355005

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-propylbenzenecarboximidic acid

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
2.746496652666667

> <ALOGPS_LOGS>
-2.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.759472779808885

> <JCHEM_PKA_STRONGEST_BASIC>
5.468295343366973

> <JCHEM_POLAR_SURFACE_AREA>
32.59

> <JCHEM_REFRACTIVITY>
49.827400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.90e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-propylbenzenecarboximidic acid

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0061786 (n-Propylbenzamide)

HMDB0061786
     RDKit          3D
n-Propylbenzamide
 25 25  0  0  0  0  0  0  0  0999 V2000
   -4.4475   -0.0851    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0981   -0.1392   -0.6467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0423   -0.1770    0.4098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7028   -0.2302   -0.1228 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2825    0.1884    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0535    0.6767    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6441    0.1346    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8840   -0.3481   -1.1887 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2027   -0.3747   -1.6488 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2455    0.0692   -0.8597 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0082    0.5484    0.3994 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6983    0.5725    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415   -0.3572    1.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8426    0.9527    0.0616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1802   -0.7528   -0.4159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0566   -0.9632   -1.3610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9598    0.8207   -1.2182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2079   -1.0420    1.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1198    0.7873    0.9844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1252    0.0117    2.6393 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0857   -0.7020   -1.8278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3777   -0.7486   -2.6283 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2858    0.0554   -1.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8311    0.8953    1.0139 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5252    0.9564    1.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  3
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 12  7  1  0
  1 13  1  0
  1 14  1  0
  1 15  1  0
  2 16  1  0
  2 17  1  0
  3 18  1  0
  3 19  1  0
  6 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
 11 24  1  0
 12 25  1  0
M  END
Download

PDB for HMDB0061786 (n-Propylbenzamide)

HEADER    PROTEIN                                 08-OCT-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   08-OCT-14         0                                  
HETATM    1  C   UNK     0       4.001   8.470   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       2.667   4.620   0.000  0.00  0.00           N+0
HETATM   12  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    8                                                       
CONECT    3    4    5                                                       
CONECT    4    3    6                                                       
CONECT    5    3    7                                                       
CONECT    6    4    9                                                       
CONECT    7    5    9                                                       
CONECT    8    2   11                                                       
CONECT    9    6    7   10                                                  
CONECT   10    9   11   12                                                  
CONECT   11    8   10                                                       
CONECT   12   10                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
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3D PDB for HMDB0061786 (n-Propylbenzamide)

COMPND    HMDB0061786
HETATM    1  C1  UNL     1      -4.447  -0.085   0.059  1.00  0.00           C  
HETATM    2  C2  UNL     1      -3.098  -0.139  -0.647  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.042  -0.177   0.410  1.00  0.00           C  
HETATM    4  N1  UNL     1      -0.703  -0.230  -0.123  1.00  0.00           N  
HETATM    5  C4  UNL     1       0.282   0.188   0.621  1.00  0.00           C  
HETATM    6  O1  UNL     1       0.053   0.677   1.900  1.00  0.00           O  
HETATM    7  C5  UNL     1       1.644   0.135   0.080  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.884  -0.348  -1.189  1.00  0.00           C  
HETATM    9  C7  UNL     1       3.203  -0.375  -1.649  1.00  0.00           C  
HETATM   10  C8  UNL     1       4.246   0.069  -0.860  1.00  0.00           C  
HETATM   11  C9  UNL     1       4.008   0.548   0.399  1.00  0.00           C  
HETATM   12  C10 UNL     1       2.698   0.572   0.851  1.00  0.00           C  
HETATM   13  H1  UNL     1      -4.341  -0.357   1.148  1.00  0.00           H  
HETATM   14  H2  UNL     1      -4.843   0.953   0.062  1.00  0.00           H  
HETATM   15  H3  UNL     1      -5.180  -0.753  -0.416  1.00  0.00           H  
HETATM   16  H4  UNL     1      -3.057  -0.963  -1.361  1.00  0.00           H  
HETATM   17  H5  UNL     1      -2.960   0.821  -1.218  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.208  -1.042   1.102  1.00  0.00           H  
HETATM   19  H7  UNL     1      -2.120   0.787   0.984  1.00  0.00           H  
HETATM   20  H8  UNL     1      -0.125   0.012   2.639  1.00  0.00           H  
HETATM   21  H9  UNL     1       1.086  -0.702  -1.828  1.00  0.00           H  
HETATM   22  H10 UNL     1       3.378  -0.749  -2.628  1.00  0.00           H  
HETATM   23  H11 UNL     1       5.286   0.055  -1.205  1.00  0.00           H  
HETATM   24  H12 UNL     1       4.831   0.895   1.014  1.00  0.00           H  
HETATM   25  H13 UNL     1       2.525   0.956   1.855  1.00  0.00           H  
CONECT    1    2   13   14   15
CONECT    2    3   16   17
CONECT    3    4   18   19
CONECT    4    5    5
CONECT    5    6    7
CONECT    6   20
CONECT    7    8    8   12
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   11   23
CONECT   11   12   12   24
CONECT   12   25
END
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SMILES for HMDB0061786 (n-Propylbenzamide)

CCCN=C(O)C1=CC=CC=C1
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INCHI for HMDB0061786 (n-Propylbenzamide)

InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
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View in JSmolView Stereo Labels
Synonyms
ValueSource
Benzoic acid N-propylamideChEBI
N-(N-Propyl)benzamideChEBI
Benzoate N-propylamideGenerator
Chemical FormulaC10H13NO
Average Molecular Weight163.2163
Monoisotopic Molecular Weight163.099714043
IUPAC NameN-propylbenzenecarboximidic acid
Traditional NameN-propylbenzenecarboximidic acid
CAS Registry NumberNot Available
SMILES
CCCN=C(O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C10H13NO/c1-2-8-11-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3,(H,11,12)
InChI KeyDYZWXBMTHNHXML-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentBenzamides
Alternative Parents
Substituents
  • Benzamide
  • Benzoyl
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Carboxylic acid derivative
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.19 g/LALOGPS
logP2.26ALOGPS
logP2.75ChemAxon
logS-2.9ALOGPS
pKa (Strongest Acidic)8.76ChemAxon
pKa (Strongest Basic)5.47ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area32.59 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity49.83 m³·mol⁻¹ChemAxon
Polarizability18.89 ųChemAxon
Number of Rings1ChemAxon
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]+136.5431661259
DarkChem[M-H]-134.22531661259
DeepCCS[M+H]+136.53930932474
DeepCCS[M-H]-132.81530932474
DeepCCS[M-2H]-170.31630932474
DeepCCS[M+Na]+145.85530932474
AllCCS[M+H]+136.232859911
AllCCS[M+H-H2O]+131.932859911
AllCCS[M+NH4]+140.232859911
AllCCS[M+Na]+141.432859911
AllCCS[M-H]-138.432859911
AllCCS[M+Na-2H]-139.632859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
n-PropylbenzamideCCCN=C(O)C1=CC=CC=C12292.9Standard polar33892256
n-PropylbenzamideCCCN=C(O)C1=CC=CC=C11484.5Standard non polar33892256
n-PropylbenzamideCCCN=C(O)C1=CC=CC=C11461.5Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
n-Propylbenzamide,1TMS,isomer #1CCCN=C(O[Si](C)(C)C)C1=CC=CC=C11448.0Semi standard non polar33892256
n-Propylbenzamide,1TBDMS,isomer #1CCCN=C(O[Si](C)(C)C(C)(C)C)C1=CC=CC=C11667.9Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - n-Propylbenzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0a4i-4900000000-d4b3bde80d30c2cd32162017-09-20Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - n-Propylbenzamide GC-MS (1 TMS) - 70eV, Positivesplash10-00fr-9720000000-e9c9b8b1ed961d76338f2017-10-06Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - n-Propylbenzamide 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-Propylbenzamide 10V, Positive-QTOFsplash10-03di-3900000000-fecca08934eac988d32f2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 20V, Positive-QTOFsplash10-0a4l-9500000000-ed474d97dbd90da030902017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 40V, Positive-QTOFsplash10-0006-9100000000-4d0a19961ce05ecc9ccd2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 10V, Negative-QTOFsplash10-03di-0900000000-987e26afa924c817eea52017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 20V, Negative-QTOFsplash10-03di-3900000000-e87e7985d329eb84a0622017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 40V, Negative-QTOFsplash10-002f-9100000000-da62458bb68f7e3e9e9c2017-10-06Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 10V, Positive-QTOFsplash10-03di-0900000000-91a8483d6728fb6fbc9a2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 20V, Positive-QTOFsplash10-056r-7900000000-7d624d4c25c96f1430962021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 40V, Positive-QTOFsplash10-004i-9100000000-d52c1c411ac9dcf7fc6b2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 10V, Negative-QTOFsplash10-03di-1900000000-4a294d6530d832bc5ade2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 20V, Negative-QTOFsplash10-01r6-9600000000-153beadc8ec2def765bf2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - n-Propylbenzamide 40V, Negative-QTOFsplash10-004i-9000000000-1e1bbdd977f89bc35f692021-09-23Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Saliva
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected but not QuantifiedNot QuantifiedAdult (>18 years old)Not SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound25354
PDB IDNot Available
ChEBI ID84270
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. Mazza M, Modena T, Montanari L, Pavanetto F: [S-Acyl derivatives of thiosalicylamides having antifungal activity. II]. Farmaco Sci. 1978 Jul;33(7):551-8. [PubMed:369885 ]
  2. Meekel AA, Resmini M, Pandit UK: Regioselectivity and enantioselectivity in an antibody catalyzed hetero Diels-Alder reaction. Bioorg Med Chem. 1996 Jul;4(7):1051-7. [PubMed:8831976 ]
  3. Okunrobo LO, Usifoh CO, Scriba GK: Synthesis and pharmacological evaluation of 2-hydroxymethylbenzamides as anti-inflammatory and analgesic agents. Acta Pol Pharm. 2006 Jan-Feb;63(1):25-31. [PubMed:17515326 ]
  4. Wheatley AE, Clayden J, Hillier IH, Campbell Smith A, Vincent MA, Taylor LJ, Haywood J: On the control of secondary carbanion structure utilising ligand effects during directed metallation. Beilstein J Org Chem. 2012;8:50-60. doi: 10.3762/bjoc.8.5. Epub 2012 Jan 9. [PubMed:22423271 ]