Bovine Metabolome Database: Showing metabocard for Benzamide (BMDB0004461)

Identification Taxonomy Physical properties Pathways Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-09-30 23:09:30 UTC

Update Date

2020-06-04 20:13:26 UTC

BMDB ID

BMDB0004461

Secondary Accession Numbers

BMDB04461

Metabolite Identification

Common Name

Benzamide

Description

Benzamide, 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. Based on a literature review a significant number of articles have been published on Benzamide.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Benzenecarboxamide	ChEBI
Benzoic acid amide	ChEBI
Benzoylamide	ChEBI
PHC(=O)NH2	ChEBI
PHC(O)NH2	ChEBI
Phenylcarboxamide	ChEBI
Phenylcarboxyamide	ChEBI
Benzoate amide	Generator
Amid kyseliny benzoove	HMDB
Benzamide (acd/name 4.0)	HMDB
Benzoate	HMDB
Benzoic acid	HMDB
Phenyl carboxyamide	HMDB
Tigan	HMDB
Trimethobenzamide hydrochloride	HMDB

Chemical Formula

C₇H₇NO

Average Molecular Weight

121.1366

Monoisotopic Molecular Weight

121.052763851

IUPAC Name

benzamide

Traditional Name

benzamide

CAS Registry Number

55-21-0

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 Key

KXDAEFPNCMNJSK-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.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzamides

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 Framework

Aromatic homomonocyclic compounds

External Descriptors

benzamides (CHEBI:28179 )

Ontology

Status

Detected and Quantified

Origin

Endogenous

Biofunction

Not Available

Application

Not Available

Cellular locations

Not Available

Physical Properties

State

Solid

Experimental Properties

Property	Value	Reference
Melting Point	129.1 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	13500 mg/L at 25 °C	Not Available
LogP	0.818	Not Available

Predicted Properties

Property	Value	Source
logP	0.51	ALOGPS
logP	0.82	ChemAxon
logS	-1.1	ALOGPS
pKa (Strongest Acidic)	14.56	ChemAxon
pKa (Strongest Basic)	-1.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	43.09 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	35.14 m³·mol⁻¹	ChemAxon
Polarizability	12.38 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-2900000000-d10a8514e7c0dedd5758	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0kk9-8900000000-a6264ed866860ca71f94	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-7900000000-c79bab8ceedf3b276ae1	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fbi-0900000000-e11c600f209e5f1be1fd	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0ab9-2900000000-d10a8514e7c0dedd5758	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0kk9-8900000000-a6264ed866860ca71f94	View in MoNA
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0adi-7900000000-c79bab8ceedf3b276ae1	View in MoNA
GC-MS	GC-MS Spectrum - GC-EI-TOF (Non-derivatized)	splash10-0fbi-0900000000-e11c600f209e5f1be1fd	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0pi0-4900000000-24e0b6bee128508783c3	View in MoNA
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	View in JSpectraViewer
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)	splash10-00fr-3900000000-274cc52f0c0c8accad8c	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)	splash10-0fb9-9400000000-53a105851fb3f3bfa447	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)	splash10-0fb9-9000000000-3fd0ac2c3e583778d4f7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive	splash10-0ab9-2900000000-d10a8514e7c0dedd5758	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive	splash10-0kk9-8900000000-6e34f51843ee9cdd8237	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, Positive	splash10-00di-1900000000-b21069169eafde58c822	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, Positive	splash10-0a6r-8900000000-85f7934fa93d7240804f	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, Positive	splash10-004i-9200000000-e4b0272643ae9f111021	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, Positive	splash10-004i-9100000000-c34f0e594deb730ca6b7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, Positive	splash10-0fb9-9100000000-76a5adf911f1a97ad45b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-00di-1900000000-c6e30a6a9805ba36fc2a	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0a6r-8900000000-d40d6a968a8a706e6500	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9200000000-e4b0272643ae9f111021	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-004i-9100000000-c34f0e594deb730ca6b7	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QQ , positive	splash10-0fb9-9100000000-76a5adf911f1a97ad45b	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - LC-ESI-QFT , positive	splash10-05i0-3900000000-105f114ff019238e0401	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-004l-9200000000-8469324285df124d1be3	View in MoNA
LC-MS/MS	LC-MS/MS Spectrum - 35V, Positive	splash10-05i0-3900000000-d11c117a49a854420bb8	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-00di-0900000000-b10777bbfb9e15c822c0	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-00di-4900000000-4401050524c9108d0e36	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0udi-9600000000-a2aca9e73b19fc5335b3	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-1900000000-cb7510152a09599b3704	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00fr-6900000000-4e21f69e91793514c49e	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9000000000-a5e23c6893e288e53794	View in MoNA
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-05fr-1900000000-2bb0f9ac1f4add8c0853	View in MoNA
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Not Available	View in JSpectraViewer