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Showing metabocard for Benzamide (HMDB0004461)

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Record Information
Version5.0
StatusDetected and Quantified
Creation Date2006-08-13 19:18:32 UTC
Update Date2023-02-21 17:17:02 UTC
HMDB IDHMDB0004461
Secondary Accession Numbers
  • HMDB04461
Metabolite Identification
Common NameBenzamide
DescriptionBenzamide, also known as PHC(=o)NH2 or phenylcarboxamide, belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a benzene ring. Benzamide exists in all living organisms, ranging from bacteria to humans. Benzamide is a bitter tasting compound. Benzamide has been detected, but not quantified in, a few different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), and domestic pigs (Sus scrofa domestica). This could make benzamide a potential biomarker for the consumption of these foods. Benzamide is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Benzamide.
Structure
Data?1676999822
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0004461 (Benzamide)


  Mrv0541 02231219562D          

  9  9  0  0  0  0            999 V2000
   11.9575   -2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -2.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
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3D MOL for HMDB0004461 (Benzamide)

HMDB0004461
     RDKit          3D
Benzamide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7964   -0.3154    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.5566    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.5903    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.2969    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.1247    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.8525    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2898   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.1457   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8479   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -1.3503    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.0571    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.0179    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.5408    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.4810   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -2.0370   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.5698   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
Download

3D SDF for HMDB0004461 (Benzamide)


  Mrv0541 02231219562D          

  9  9  0  0  0  0            999 V2000
   11.9575   -2.6289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -2.6289    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.0414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -3.8664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -4.2789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3865   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9575   -5.1039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6719   -5.5164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  2  0  0  0  0
  8  9  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0004461

> <DATABASE_NAME>
hmdb

> <SMILES>
NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)

> <INCHI_KEY>
KXDAEFPNCMNJSK-UHFFFAOYSA-N

> <FORMULA>
C7H7NO

> <MOLECULAR_WEIGHT>
121.1366

> <EXACT_MASS>
121.052763851

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
12.38029881491579

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
benzamide

> <ALOGPS_LOGP>
0.51

> <JCHEM_LOGP>
0.8238861103333335

> <ALOGPS_LOGS>
-1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.561712990542674

> <JCHEM_PKA_STRONGEST_BASIC>
-1.2412468419680267

> <JCHEM_POLAR_SURFACE_AREA>
43.09

> <JCHEM_REFRACTIVITY>
35.136399999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
benzamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for HMDB0004461 (Benzamide)

HMDB0004461
     RDKit          3D
Benzamide
 16 16  0  0  0  0  0  0  0  0999 V2000
   -2.7964   -0.3154    0.2667 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7367    0.5566    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0221    1.5903    1.2682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3547    0.2969    0.2597 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6925    1.1247    0.5881 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9999    0.8525    0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2619   -0.2898   -0.4767 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2358   -1.1457   -0.8248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0789   -0.8479   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6640   -1.3503    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7738    0.0571    0.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5110    2.0179    1.1392 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7803    1.5408    0.5191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2984   -0.4810   -0.7443 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4663   -2.0370   -1.3821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8197   -1.5698   -0.7653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9  4  1  0
  1 10  1  0
  1 11  1  0
  5 12  1  0
  6 13  1  0
  7 14  1  0
  8 15  1  0
  9 16  1  0
M  END
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PDB for HMDB0004461 (Benzamide)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      22.321  -4.907   0.000  0.00  0.00           O+0
HETATM    2  N   UNK     0      24.988  -4.907   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0      23.654  -5.677   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      23.654  -7.217   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      24.988  -7.987   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      22.321  -7.987   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      24.988  -9.527   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      22.321  -9.527   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      23.654 -10.297   0.000  0.00  0.00           C+0
CONECT    1    3                                                            
CONECT    2    3                                                            
CONECT    3    1    2    4                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4    7                                                       
CONECT    6    4    8                                                       
CONECT    7    5    9                                                       
CONECT    8    6    9                                                       
CONECT    9    7    8                                                       
MASTER        0    0    0    0    0    0    0    0    9    0   18    0
END
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3D PDB for HMDB0004461 (Benzamide)

COMPND    HMDB0004461
HETATM    1  N1  UNL     1      -2.796  -0.315   0.267  1.00  0.00           N  
HETATM    2  C1  UNL     1      -1.737   0.557   0.619  1.00  0.00           C  
HETATM    3  O1  UNL     1      -2.022   1.590   1.268  1.00  0.00           O  
HETATM    4  C2  UNL     1      -0.355   0.297   0.260  1.00  0.00           C  
HETATM    5  C3  UNL     1       0.693   1.125   0.588  1.00  0.00           C  
HETATM    6  C4  UNL     1       2.000   0.852   0.232  1.00  0.00           C  
HETATM    7  C5  UNL     1       2.262  -0.290  -0.477  1.00  0.00           C  
HETATM    8  C6  UNL     1       1.236  -1.146  -0.825  1.00  0.00           C  
HETATM    9  C7  UNL     1      -0.079  -0.848  -0.453  1.00  0.00           C  
HETATM   10  H1  UNL     1      -2.664  -1.350   0.102  1.00  0.00           H  
HETATM   11  H2  UNL     1      -3.774   0.057   0.156  1.00  0.00           H  
HETATM   12  H3  UNL     1       0.511   2.018   1.139  1.00  0.00           H  
HETATM   13  H4  UNL     1       2.780   1.541   0.519  1.00  0.00           H  
HETATM   14  H5  UNL     1       3.298  -0.481  -0.744  1.00  0.00           H  
HETATM   15  H6  UNL     1       1.466  -2.037  -1.382  1.00  0.00           H  
HETATM   16  H7  UNL     1      -0.820  -1.570  -0.765  1.00  0.00           H  
CONECT    1    2   10   11
CONECT    2    3    3    4
CONECT    4    5    5    9
CONECT    5    6   12
CONECT    6    7    7   13
CONECT    7    8   14
CONECT    8    9    9   15
CONECT    9   16
END
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SMILES for HMDB0004461 (Benzamide)

NC(=O)C1=CC=CC=C1
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INCHI for HMDB0004461 (Benzamide)

InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
BenzenecarboxamideChEBI
Benzoic acid amideChEBI
BenzoylamideChEBI
PHC(=O)NH2ChEBI
PHC(O)NH2ChEBI
PhenylcarboxamideChEBI
PhenylcarboxyamideChEBI
Benzoate amideGenerator
Amid kyseliny benzooveHMDB
Benzamide (acd/name 4.0)HMDB
BenzoateHMDB
Benzoic acidHMDB
Phenyl carboxyamideHMDB
TiganHMDB
Trimethobenzamide hydrochlorideHMDB
Chemical FormulaC7H7NO
Average Molecular Weight121.1366
Monoisotopic Molecular Weight121.052763851
IUPAC Namebenzamide
Traditional Namebenzamide
CAS Registry Number55-21-0
SMILES
NC(=O)C1=CC=CC=C1
InChI Identifier
InChI=1S/C7H7NO/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H2,8,9)
InChI KeyKXDAEFPNCMNJSK-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
  • Primary 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 effect
Organoleptic effect
Disposition
Biological locationSource
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting Point129.1 °CNot Available
Boiling Point290.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Water Solubility13500 mg/L at 25 °CNot Available
LogP0.818Not Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility8.77 g/LALOGPS
logP0.51ALOGPS
logP0.82ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.56ChemAxon
pKa (Strongest Basic)-1.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area43.09 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity35.14 m³·mol⁻¹ChemAxon
Polarizability12.38 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+124.77431661259
DarkChem[M-H]-118.13631661259
DeepCCS[M+H]+124.25330932474
DeepCCS[M-H]-120.9530932474
DeepCCS[M-2H]-157.98630932474
DeepCCS[M+Na]+133.06430932474
AllCCS[M+H]+125.232859911
AllCCS[M+H-H2O]+120.332859911
AllCCS[M+NH4]+129.732859911
AllCCS[M+Na]+131.032859911
AllCCS[M-H]-121.932859911
AllCCS[M+Na-2H]-124.032859911
AllCCS[M+HCOO]-126.232859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Measured using a Waters Acquity ultraperformance liquid chromatography (UPLC) ethylene-bridged hybrid (BEH) C18 column (100 mm × 2.1 mm; 1.7 μmparticle diameter). Predicted by Afia on May 17, 2022. Predicted by Afia on May 17, 2022.2.62 minutes32390414
Predicted by Siyang on May 30, 20229.9661 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20221.58 minutes32390414
AjsUoB = Accucore 150 Amide HILIC with 10mM Ammonium Formate, 0.1% Formic Acid112.8 seconds40023050
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid1129.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid358.2 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid108.3 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid219.6 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid79.2 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid274.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid323.1 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)265.3 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid756.0 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid269.6 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid875.8 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid217.2 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid265.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate436.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA282.4 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water140.3 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
BenzamideNC(=O)C1=CC=CC=C12460.3Standard polar33892256
BenzamideNC(=O)C1=CC=CC=C11172.6Standard non polar33892256
BenzamideNC(=O)C1=CC=CC=C11356.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Benzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C11406.7Semi standard non polar33892256
Benzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C11441.8Standard non polar33892256
Benzamide,1TMS,isomer #1C[Si](C)(C)NC(=O)C1=CC=CC=C11665.3Standard polar33892256
Benzamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1483.9Semi standard non polar33892256
Benzamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1522.4Standard non polar33892256
Benzamide,2TMS,isomer #1C[Si](C)(C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C1652.6Standard polar33892256
Benzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C11637.0Semi standard non polar33892256
Benzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C11608.4Standard non polar33892256
Benzamide,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NC(=O)C1=CC=CC=C11834.9Standard polar33892256
Benzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1910.4Semi standard non polar33892256
Benzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1918.1Standard non polar33892256
Benzamide,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(C(=O)C1=CC=CC=C1)[Si](C)(C)C(C)(C)C1902.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental GC-MSGC-MS Spectrum - Benzamide EI-B (Non-derivatized)splash10-0ab9-2900000000-d10a8514e7c0dedd57582017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide EI-B (Non-derivatized)splash10-0kk9-8900000000-a6264ed866860ca71f942017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide EI-B (Non-derivatized)splash10-0adi-7900000000-c79bab8ceedf3b276ae12017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide GC-EI-TOF (Non-derivatized)splash10-0fbi-0900000000-e11c600f209e5f1be1fd2017-09-12HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide EI-B (Non-derivatized)splash10-0ab9-2900000000-d10a8514e7c0dedd57582018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide EI-B (Non-derivatized)splash10-0kk9-8900000000-a6264ed866860ca71f942018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide EI-B (Non-derivatized)splash10-0adi-7900000000-c79bab8ceedf3b276ae12018-05-18HMDB team, MONA, MassBankView Spectrum
Experimental GC-MSGC-MS Spectrum - Benzamide GC-EI-TOF (Non-derivatized)splash10-0fbi-0900000000-e11c600f209e5f1be1fd2018-05-18HMDB team, MONA, MassBankView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0pi0-4900000000-24e0b6bee128508783c32017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - Benzamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide Quattro_QQQ 10V, Positive-QTOF (Annotated)splash10-00fr-3900000000-274cc52f0c0c8accad8c2012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide Quattro_QQQ 25V, Positive-QTOF (Annotated)splash10-0fb9-9400000000-53a105851fb3f3bfa4472012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide Quattro_QQQ 40V, Positive-QTOF (Annotated)splash10-0fb9-9000000000-3fd0ac2c3e583778d4f72012-07-25HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide EI-B (HITACHI M-80) , Positive-QTOFsplash10-0ab9-2900000000-d10a8514e7c0dedd57582012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide EI-B (HITACHI RMU-7M) , Positive-QTOFsplash10-0kk9-8900000000-6e34f51843ee9cdd82372012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive-QTOFsplash10-00di-1900000000-b21069169eafde58c8222012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive-QTOFsplash10-0a6r-8900000000-85f7934fa93d7240804f2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive-QTOFsplash10-004i-9200000000-e4b0272643ae9f1110212012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive-QTOFsplash10-004i-9100000000-c34f0e594deb730ca6b72012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive-QTOFsplash10-0fb9-9100000000-76a5adf911f1a97ad45b2012-08-31HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ , positive-QTOFsplash10-00di-1900000000-c6e30a6a9805ba36fc2a2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ , positive-QTOFsplash10-0a6r-8900000000-d40d6a968a8a706e65002017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ , positive-QTOFsplash10-004i-9200000000-e4b0272643ae9f1110212017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ , positive-QTOFsplash10-004i-9100000000-c34f0e594deb730ca6b72017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QQ , positive-QTOFsplash10-0fb9-9100000000-76a5adf911f1a97ad45b2017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide LC-ESI-QFT , positive-QTOFsplash10-05i0-3900000000-105f114ff019238e04012017-09-14HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide 35V, Positive-QTOFsplash10-004l-9200000000-8469324285df124d1be32021-09-20HMDB team, MONAView Spectrum
Experimental LC-MS/MSLC-MS/MS Spectrum - Benzamide 35V, Positive-QTOFsplash10-05i0-3900000000-d11c117a49a854420bb82021-09-20HMDB team, MONAView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 10V, Positive-QTOFsplash10-00di-0900000000-b10777bbfb9e15c822c02015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 20V, Positive-QTOFsplash10-00di-4900000000-4401050524c9108d0e362015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 40V, Positive-QTOFsplash10-0udi-9600000000-a2aca9e73b19fc5335b32015-04-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 10V, Negative-QTOFsplash10-00di-1900000000-cb7510152a09599b37042015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 20V, Negative-QTOFsplash10-00fr-6900000000-4e21f69e91793514c49e2015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 40V, Negative-QTOFsplash10-0006-9000000000-a5e23c6893e288e537942015-04-25Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Benzamide 10V, Positive-QTOFsplash10-05fr-1900000000-2bb0f9ac1f4add8c08532021-09-23Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-24Wishart LabView Spectrum

IR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+)2023-02-03FELIX labView Spectrum
Predicted IR SpectrumIR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+)2023-02-03FELIX labView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
  • Saliva
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
SalivaDetected and Quantified0.151 +/- 8.15 uMAdult (>18 years old)BothNormal
    • Sugimoto et al. (...
 details
SalivaDetected and Quantified24.3 +/- 12.3 uMAdult (>18 years old)Female
Normal
    • Sugimoto et al. (...
 details
Abnormal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
SalivaDetected and Quantified24.7 +/- 12.7 uMAdult (>18 years old)BothDental caries
    • Sugimoto et al. (...
 details
UrineDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedCancer patients undergoing total body irradiation details
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB023373
KNApSAcK IDC00042277
Chemspider ID2241
KEGG Compound IDC09815
BioCyc IDSAM
BiGG IDNot Available
Wikipedia LinkBenzamide
METLIN IDNot Available
PubChem Compound2331
PDB IDUNU
ChEBI ID28179
Food Biomarker OntologyNot Available
VMH IDBZAM
MarkerDB IDNot Available
Good Scents IDrw1221711
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Download (PDF)
General References
  1. Chemnitius JM, Haselmeyer KH, Gonska BD, Kreuzer H, Zech R: Indirect parasympathomimetic activity of metoclopramide: reversible inhibition of cholinesterases from human central nervous system and blood. Pharmacol Res. 1996 Jul-Aug;34(1-2):65-72. [PubMed:8981558 ]
  2. Coyle JD, MacKichan JJ, Boudoulas H, Lima JJ: Reversed-phase liquid chromatography method for measurement of procainamide and three metabolites in serum and urine: percent of dose excreted as deethyl metabolites. J Pharm Sci. 1987 May;76(5):402-5. [PubMed:2443639 ]
  3. Chiba R, Ogasawara A, Kubo T, Yamazaki H, Umino M, Ishizuka Y: Direct determination of benzamides in serum by column-switching high-performance liquid chromatography. Anal Sci. 2003 May;19(5):785-9. [PubMed:12769385 ]
  4. Yamamoto T, Hanioka N, Maeda Y, Imazumi K, Hamada K, Matsuo M, Manda T, Mutoh S: Contribution of tachykinin receptor subtypes to micturition reflex in guinea pigs. Eur J Pharmacol. 2003 Sep 23;477(3):253-9. [PubMed:14522364 ]
  5. Gschwend MH, Arnold P, Ring J, Martin W: Selective and sensitive determination of amisulpride in human plasma by liquid chromatography-tandem mass spectrometry with positive electrospray ionisation and multiple reaction monitoring. J Chromatogr B Analyt Technol Biomed Life Sci. 2006 Feb 2;831(1-2):132-9. Epub 2005 Dec 28. [PubMed:16386474 ]
  6. de Jong AP, Wittebrood AJ, du Chatinier WM, Bron J: Liquid chromatographic analysis of alizapride and metoclopramide in human plasma and urine using solid-phase extraction. J Chromatogr. 1987 Aug 7;419:233-42. [PubMed:3667781 ]
  7. Jitsufuchi N, Kudo K, Tokunaga H, Imamura T: Selective determination of sultopride in human plasma using high-performance liquid chromatography with ultraviolet detection and particle beam mass spectrometry. J Chromatogr B Biomed Sci Appl. 1997 Mar 7;690(1-2):153-9. [PubMed:9106039 ]
  8. Delarue C, Contesse V, Lefebvre H, Lenglet S, Grumolato L, Kuhn JM, Vaudry H: Pharmacological profile of serotonergic receptors in the adrenal gland. Endocr Res. 1998 Aug-Nov;24(3-4):687-94. [PubMed:9888560 ]